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Structural formula: Zr8Ni21

Force-field: Ni-Zr_Mendelev_2014.eam.fs

Space group : P-1

JARVIS ID: JLMP-1671

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Elastic tensor (GPa)

Elastic tensor for the conventional cell of the system were calculated with LAMMPS in.elastic script at 0 K [Source] . Similar script can be used for temperature dependent elastic constants and will be available here soon. WARNING! Please note that the starting lattice parameters of crystal structures were taken from density functional theory (DFT) and not from experiments. Generic minimization parameters were chosen for LAMMPS run rather than testing them for each individual case such as energy convergence criterion and so on. Hence, there are chances that the calculation gets trapped in a local energy minima. Please read carefully the assumptions taken during calculations in the in.elastic script and use the data at your own risk

276.3 168.2 178.9 5.5 4.6 -41.7
168.2 222.0 135.6 -2.7 -7.5 -2.8
178.9 135.6 263.6 -14.6 21.0 17.4
5.5 -2.7 -14.6 23.0 8.3 -0.5
4.6 -7.5 21.0 8.3 62.1 -7.6
-41.7 -2.8 17.4 -0.5 -7.6 26.9

Bv: 191.9 GPa

Gv: 41.0 GPa

Vacancy-formation energy (eV)

Vacancy formation energies were calculated by deleting the symmterically distinct atoms in the system [Source]. In the table, vacancy forming element, its multiplicity, and defect-formation energy are given. The reference element cohesive energies were calculated with the most stable structure for the element found on materials project database. Defect structures were constructed with the fully-relaxed bulk system as input. For defect-structures energetics calculations, constant volume ensemble was used. We impose the defect structures to be at least 1.5 nm large in all directions.

Element Mult. Value
Zr 2 4.339 Download cif file
Zr 2 3.669 Download cif file
Zr 2 4.123 Download cif file
Zr 2 4.083 Download cif file
Ni 1 -0.573 Download cif file
Ni 2 -0.339 Download cif file
Ni 2 -0.844 Download cif file
Ni 2 -0.711 Download cif file
Ni 2 -0.462 Download cif file
Ni 2 -0.314 Download cif file
Ni 2 -0.702 Download cif file
Ni 2 -0.5 Download cif file
Ni 2 -0.42 Download cif file
Ni 2 -0.488 Download cif file
Ni 2 -0.398 Download cif file

Surface energy (J/m2)

Surface energies were calculated for symmterically distinct crystal surfaces . In the table, (hkl) indices and surface enegies are given. For surface-structure energetics, constant volume ensemble was used. We impose the slab thickness to be at least 2 nm and vaccum size of 2.5 nm. The maximum miller index is taken as 3.

Surface Value
(0 0 1) 1.7 Download cif file
(3 0 2) 1.708 Download cif file
(2 -2 -1) 1.709 Download cif file
(1 0 -1) 1.733 Download cif file
(0 3 -2) 1.735 Download cif file
(2 -3 0) 1.783 Download cif file
(2 0 3) 1.786 Download cif file
(3 -3 2) 1.789 Download cif file
(3 -1 0) 1.792 Download cif file
(1 0 1) 1.795 Download cif file
(1 2 -2) 1.797 Download cif file
(1 3 -1) 1.799 Download cif file
(3 -1 2) 1.803 Download cif file
(1 -1 1) 1.804 Download cif file
(0 1 2) 1.814 Download cif file
(1 1 0) 1.814 Download cif file
(3 -1 3) 1.819 Download cif file
(2 3 -1) 1.819 Download cif file
(3 0 -2) 1.823 Download cif file
(2 0 -1) 1.824 Download cif file
(3 -2 3) 1.829 Download cif file
(3 -2 2) 1.834 Download cif file
(3 0 -1) 1.839 Download cif file
(2 1 -1) 1.841 Download cif file
(0 3 -1) 1.842 Download cif file
(2 3 3) 1.843 Download cif file
(2 1 -2) 1.846 Download cif file
(3 -2 0) 1.847 Download cif file
(2 -1 3) 1.851 Download cif file
(2 -1 2) 1.852 Download cif file
(2 3 1) 1.853 Download cif file
(1 0 -2) 1.858 Download cif file
(1 -2 -1) 1.859 Download cif file
(2 -1 -1) 1.859 Download cif file
(1 -1 2) 1.86 Download cif file
(2 -2 3) 1.861 Download cif file
(2 -1 -2) 1.865 Download cif file
(3 -1 -3) 1.867 Download cif file
(1 2 -1) 1.868 Download cif file
(0 2 -3) 1.869 Download cif file
(3 -1 -2) 1.87 Download cif file
(1 1 1) 1.873 Download cif file
(2 2 -1) 1.874 Download cif file
(3 -2 -1) 1.877 Download cif file
(1 -2 1) 1.883 Download cif file
(1 0 -3) 1.884 Download cif file
(1 3 -3) 1.885 Download cif file
(0 2 3) 1.885 Download cif file
(2 1 2) 1.887 Download cif file
(3 1 0) 1.888 Download cif file
(2 -1 -3) 1.89 Download cif file
(3 2 0) 1.891 Download cif file
(3 -3 1) 1.895 Download cif file
(1 -3 0) 1.897 Download cif file
(3 1 -3) 1.9 Download cif file
(3 -3 -1) 1.9 Download cif file
(1 -3 2) 1.901 Download cif file
(3 0 1) 1.901 Download cif file
(1 -2 2) 1.902 Download cif file
(3 -1 1) 1.902 Download cif file
(3 1 -2) 1.905 Download cif file
(2 0 -3) 1.906 Download cif file
(0 1 -2) 1.908 Download cif file
(1 1 3) 1.91 Download cif file
(3 1 -1) 1.911 Download cif file
(2 -3 -1) 1.914 Download cif file
(0 3 2) 1.916 Download cif file
(3 3 -1) 1.916 Download cif file
(1 -3 -2) 1.916 Download cif file
(2 3 -2) 1.92 Download cif file
(1 -2 0) 1.92 Download cif file
(2 -3 2) 1.923 Download cif file
(2 -3 -2) 1.924 Download cif file
(0 1 -3) 1.927 Download cif file
(1 0 2) 1.928 Download cif file
(3 -2 1) 1.929 Download cif file
(1 3 0) 1.933 Download cif file
(3 2 -3) 1.933 Download cif file
(3 2 1) 1.934 Download cif file
(1 0 0) 1.936 Download cif file
(3 -3 -2) 1.936 Download cif file
(1 1 2) 1.936 Download cif file
(2 -3 1) 1.936 Download cif file
(0 3 1) 1.937 Download cif file
(1 2 3) 1.94 Download cif file
(0 2 -1) 1.94 Download cif file
(3 1 2) 1.941 Download cif file
(1 1 -1) 1.942 Download cif file
(1 -2 -2) 1.943 Download cif file
(1 3 -2) 1.944 Download cif file
(1 2 0) 1.945 Download cif file
(2 0 1) 1.947 Download cif file
(1 -1 0) 1.949 Download cif file
(3 1 3) 1.952 Download cif file
(2 -1 1) 1.954 Download cif file
(3 2 -1) 1.955 Download cif file
(2 1 3) 1.957 Download cif file
(2 1 -3) 1.957 Download cif file
(2 -1 0) 1.959 Download cif file
(1 3 3) 1.96 Download cif file
(2 2 1) 1.96 Download cif file
(3 2 -2) 1.961 Download cif file
(3 2 3) 1.965 Download cif file
(3 -2 -3) 1.965 Download cif file
(3 -1 -1) 1.967 Download cif file
(2 3 2) 1.97 Download cif file
(3 3 2) 1.97 Download cif file
(3 3 1) 1.971 Download cif file
(2 3 -3) 1.972 Download cif file
(3 3 -2) 1.976 Download cif file
(2 -3 -3) 1.98 Download cif file
(3 -2 -2) 1.98 Download cif file
(2 -2 1) 1.983 Download cif file
(1 -1 -3) 1.989 Download cif file
(1 -3 3) 1.992 Download cif file
(0 1 -1) 1.995 Download cif file
(1 2 -3) 1.997 Download cif file
(2 1 1) 1.998 Download cif file
(2 2 3) 1.999 Download cif file
(0 2 1) 1.999 Download cif file
(1 -3 -3) 2.008 Download cif file
(1 -1 3) 2.01 Download cif file
(2 2 -3) 2.015 Download cif file
(2 -2 -3) 2.015 Download cif file
(2 3 0) 2.016 Download cif file
(0 1 3) 2.02 Download cif file
(2 -3 3) 2.025 Download cif file
(1 -1 -2) 2.035 Download cif file
(2 1 0) 2.045 Download cif file
(1 3 2) 2.06 Download cif file
(1 -3 1) 2.072 Download cif file
(3 1 1) 2.081 Download cif file
(1 2 1) 2.086 Download cif file
(1 -2 3) 2.087 Download cif file
(1 2 2) 2.091 Download cif file
(3 2 2) 2.091 Download cif file
(1 -1 -1) 2.1 Download cif file
(1 3 1) 2.106 Download cif file
(1 0 3) 2.114 Download cif file
(1 1 -2) 2.114 Download cif file
(1 -2 -3) 2.116 Download cif file
(0 1 1) 2.126 Download cif file
(1 -3 -1) 2.158 Download cif file
(1 1 -3) 2.159 Download cif file
(0 1 0) 2.177 Download cif file

Phonon

Phonons were obtained by making an interface of JARVIS-FF with Phonopy package at 0 K [Source] . For deformed-structures, constant volume ensemble was used. The deofrmed structures were taken of at least 1.5 nm size in all directions. The band-indices for phonon bandstructure was obtained with Pymatgen. The phonon representation were obtained with phonopy. "I" and "R" denotes infrared and Raman active modes respectively

Visualize Phonons here
Phonon mode (cm-1) Representation
-8.99304e-05 None
51.1494763771 A I+R
68.6198648094 A I+R
74.0500043739 A I+R
75.5149585895 A I+R
79.0736707302 A I+R
87.1371655375 A I+R
93.0834935781 A I+R
95.0926095 A I+R
96.4846447859 A I+R
99.7963069798 A I+R
103.608068463 A I+R
110.739664173 A I+R
112.64391383 A I+R
115.844476725 A I+R
117.454323362 A I+R
118.754791246 A I+R
124.442188516 A I+R
124.840153438 A I+R
125.52226546 A I+R
126.275641315 A I+R
127.974163557 A I+R
130.387796324 A I+R
131.961414942 A I+R
132.914620538 A I+R
132.956654361 A I+R
135.115060757 A I+R
135.396932953 A I+R
140.023513875 A I+R
141.396929667 A I+R
145.531405679 A I+R
147.570539204 A I+R
148.423630286 A I+R
151.398843124 A I+R
152.637875193 A I+R
154.531583885 A I+R
156.598852008 A I+R
158.046162385 A I+R
159.2311469 A I+R
160.366326297 A I+R
165.506948732 A I+R
167.69543337 A I+R
168.599499373 A I+R
169.293819596 A I+R
169.424256437 A I+R
173.146615615 A I+R
173.444711098 A I+R
176.978680896 A I+R
178.22748143 A I+R
178.803629922 A I+R
183.139925372 A I+R
183.903035557 A I+R
186.748135455 A I+R
187.292738211 A I+R
187.630091933 A I+R
190.850449853 A I+R
191.92703792 A I+R
192.79680108 A I+R
194.759893344 A I+R
197.953568078 A I+R
198.47536693 A I+R
200.179445923 A I+R
201.023726741 A I+R
201.080336575 A I+R
202.961607712 A I+R
208.392063399 A I+R
212.575669726 A I+R
214.100341225 A I+R
217.115867239 A I+R
218.706662989 A I+R
222.214047233 A I+R
223.663633825 A I+R
224.974353181 A I+R
225.098950748 A I+R
229.779226314 A I+R
232.779635124 A I+R
233.117275069 A I+R
233.595867656 A I+R
240.373265695 A I+R
243.443226928 A I+R
246.9128987 A I+R
252.955203472 A I+R
254.320691706 A I+R
261.013300183 A I+R
271.595384403 A I+R
All phonon mode at Gamma point (cm-1)
-8.96848e-05
-5.96806e-05
-4.73701e-05
51.1494763771
68.6198648094
74.0500043739
75.5149585895
79.0736707302
87.1371655375
93.0834935781
95.0926095
96.4846447859
99.7963069798
103.608068463
110.739664173
112.64391383
115.844476725
117.454323362
118.754791246
124.442188516
124.840153438
125.52226546
126.275641315
127.974163557
130.387796324
131.961414942
132.914620538
132.956654361
135.115060757
135.396932953
140.023513875
141.396929667
145.531405679
147.570539204
148.423630286
151.398843124
152.637875193
154.531583885
156.598852008
158.046162385
159.2311469
160.366326297
165.506948732
167.69543337
168.599499373
169.293819596
169.424256437
173.146615615
173.444711098
176.978680896
178.22748143
178.803629922
183.139925372
183.903035557
186.748135455
187.292738211
187.630091933
190.850449853
191.92703792
192.79680108
194.759893344
197.953568078
198.47536693
200.179445923
201.023726741
201.080336575
202.961607712
208.392063399
212.575669726
214.100341225
217.115867239
218.706662989
222.214047233
223.663633825
224.974353181
225.098950748
229.779226314
232.779635124
233.117275069
233.595867656
240.373265695
243.443226928
246.9128987
252.955203472
254.320691706
261.013300183
271.595384403

See also

Links to other databases or papers are provided below

None

mp-30260

Energy above hull from mp (eV): 0.0214510862069