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Structural formula: Zr8Ni21

Force-field: Ni-Zr_Mendelev_2012.eam.fs

Space group : P-1

JARVIS ID: JLMP-1654

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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

255.8 171.6 167.0 10.2 7.9 -45.1
171.6 265.7 158.7 -18.7 -19.7 -2.3
167.0 158.7 308.7 -19.0 4.1 16.9
10.2 -18.7 -19.0 43.5 15.5 -13.5
7.9 -19.7 4.1 15.5 69.8 3.9
-45.1 -2.3 16.9 -13.5 3.9 42.2

Bv: 202.8 GPa

Gv: 53.3 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 4.694 Download cif file
Zr 2 4.025 Download cif file
Zr 2 4.554 Download cif file
Zr 2 4.483 Download cif file
Ni 1 -0.383 Download cif file
Ni 2 -0.127 Download cif file
Ni 2 -0.683 Download cif file
Ni 2 -0.462 Download cif file
Ni 2 -0.263 Download cif file
Ni 2 -0.211 Download cif file
Ni 2 -0.412 Download cif file
Ni 2 -0.416 Download cif file
Ni 2 -0.185 Download cif file
Ni 2 -0.292 Download cif file
Ni 2 -0.27 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
(2 0 -1) 1.911 Download cif file
(3 0 1) 1.927 Download cif file
(3 1 -1) 1.964 Download cif file
(1 0 -2) 1.967 Download cif file
(2 0 1) 1.985 Download cif file
(2 2 -1) 1.987 Download cif file
(2 3 1) 1.998 Download cif file
(1 2 -1) 1.999 Download cif file
(1 0 0) 2.002 Download cif file
(1 -3 -2) 2.005 Download cif file
(1 0 3) 2.009 Download cif file
(2 1 -1) 2.016 Download cif file
(3 -1 -1) 2.022 Download cif file
(2 3 -2) 2.028 Download cif file
(0 3 2) 2.039 Download cif file
(3 1 0) 2.039 Download cif file
(0 1 -2) 2.051 Download cif file
(3 2 -1) 2.055 Download cif file
(3 3 -2) 2.059 Download cif file
(1 1 -1) 2.062 Download cif file
(3 3 1) 2.07 Download cif file
(3 -3 1) 2.072 Download cif file
(1 1 0) 2.073 Download cif file
(2 0 3) 2.074 Download cif file
(3 -2 0) 2.077 Download cif file
(2 1 0) 2.077 Download cif file
(1 -2 -1) 2.079 Download cif file
(3 0 -2) 2.08 Download cif file
(0 2 1) 2.081 Download cif file
(1 -2 1) 2.082 Download cif file
(3 2 0) 2.084 Download cif file
(3 2 -2) 2.089 Download cif file
(2 3 -3) 2.089 Download cif file
(1 2 0) 2.09 Download cif file
(2 -2 1) 2.09 Download cif file
(0 1 2) 2.092 Download cif file
(1 1 -3) 2.092 Download cif file
(1 -1 0) 2.096 Download cif file
(2 3 0) 2.096 Download cif file
(2 -2 -1) 2.099 Download cif file
(1 2 1) 2.1 Download cif file
(3 3 -1) 2.105 Download cif file
(1 -3 -3) 2.106 Download cif file
(3 -2 -1) 2.111 Download cif file
(1 0 1) 2.113 Download cif file
(2 -3 0) 2.114 Download cif file
(3 1 -2) 2.115 Download cif file
(1 -2 2) 2.118 Download cif file
(1 2 -2) 2.118 Download cif file
(0 3 -2) 2.119 Download cif file
(3 -3 -1) 2.12 Download cif file
(1 -2 -2) 2.121 Download cif file
(3 1 1) 2.124 Download cif file
(2 -1 0) 2.124 Download cif file
(3 -2 -3) 2.128 Download cif file
(3 -3 2) 2.131 Download cif file
(2 -3 3) 2.131 Download cif file
(2 2 1) 2.132 Download cif file
(0 1 -1) 2.132 Download cif file
(3 0 2) 2.132 Download cif file
(3 -2 -2) 2.133 Download cif file
(1 3 -1) 2.134 Download cif file
(2 0 -3) 2.134 Download cif file
(1 -1 3) 2.136 Download cif file
(0 3 -1) 2.138 Download cif file
(3 3 2) 2.138 Download cif file
(1 -1 2) 2.143 Download cif file
(1 0 -1) 2.145 Download cif file
(3 -2 1) 2.147 Download cif file
(3 -1 0) 2.15 Download cif file
(0 3 1) 2.15 Download cif file
(2 2 -3) 2.151 Download cif file
(3 2 -3) 2.153 Download cif file
(1 -3 2) 2.155 Download cif file
(3 -1 1) 2.157 Download cif file
(2 1 3) 2.158 Download cif file
(2 -3 2) 2.158 Download cif file
(3 1 3) 2.159 Download cif file
(2 3 2) 2.159 Download cif file
(2 1 2) 2.159 Download cif file
(3 2 1) 2.164 Download cif file
(1 -3 1) 2.166 Download cif file
(3 -3 -2) 2.168 Download cif file
(1 1 3) 2.173 Download cif file
(1 -1 -3) 2.175 Download cif file
(1 3 2) 2.176 Download cif file
(2 3 -1) 2.179 Download cif file
(2 2 3) 2.182 Download cif file
(2 -3 -3) 2.183 Download cif file
(2 -1 -3) 2.183 Download cif file
(1 -1 -2) 2.185 Download cif file
(2 -1 3) 2.185 Download cif file
(1 3 -3) 2.189 Download cif file
(1 2 -3) 2.192 Download cif file
(2 1 1) 2.194 Download cif file
(1 -1 -1) 2.197 Download cif file
(3 -2 3) 2.202 Download cif file
(3 1 2) 2.203 Download cif file
(2 -1 -1) 2.203 Download cif file
(2 1 -2) 2.206 Download cif file
(1 0 -3) 2.208 Download cif file
(3 2 3) 2.209 Download cif file
(0 1 -3) 2.209 Download cif file
(0 1 1) 2.211 Download cif file
(3 -1 -3) 2.213 Download cif file
(3 1 -3) 2.213 Download cif file
(1 -3 0) 2.215 Download cif file
(1 -3 -1) 2.216 Download cif file
(2 3 3) 2.219 Download cif file
(3 2 2) 2.229 Download cif file
(0 1 3) 2.23 Download cif file
(3 -1 3) 2.231 Download cif file
(2 -1 2) 2.231 Download cif file
(3 -1 2) 2.233 Download cif file
(0 2 -1) 2.233 Download cif file
(0 2 -3) 2.235 Download cif file
(2 -1 -2) 2.239 Download cif file
(0 2 3) 2.24 Download cif file
(1 3 0) 2.242 Download cif file
(1 -1 1) 2.242 Download cif file
(1 -3 3) 2.245 Download cif file
(3 -1 -2) 2.246 Download cif file
(2 1 -3) 2.247 Download cif file
(1 3 1) 2.252 Download cif file
(2 -3 -2) 2.252 Download cif file
(1 -2 -3) 2.256 Download cif file
(1 2 3) 2.259 Download cif file
(1 1 2) 2.261 Download cif file
(1 1 1) 2.262 Download cif file
(2 -2 3) 2.263 Download cif file
(2 -3 -1) 2.263 Download cif file
(1 3 3) 2.266 Download cif file
(3 -2 2) 2.269 Download cif file
(1 2 2) 2.279 Download cif file
(1 -2 0) 2.287 Download cif file
(1 1 -2) 2.302 Download cif file
(1 0 2) 2.314 Download cif file
(3 0 -1) 2.316 Download cif file
(1 -2 3) 2.353 Download cif file
(0 0 1) 2.356 Download cif file
(2 -1 1) 2.367 Download cif file
(0 1 0) 2.384 Download cif file
(2 -2 -3) 2.404 Download cif file
(1 3 -2) 2.413 Download cif file
(2 -3 1) 2.42 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
-8.49329e-05 None
58.1483633517 Au I
58.9897050619 Ag R
72.7052931694 Ag R
77.6535125437 Ag R
84.0161712576 Au I
86.1555978921 Au I
91.7031167435 Ag R
92.8523397662 Au I
96.8596999736 Ag R
97.6006002374 Ag R
99.6142492279 Au I
109.476786652 Au I
111.068294831 Ag R
111.812676434 Au I
118.810901639 Ag R
121.454164507 Au I
123.18876353 Ag R
125.039815667 Au I
126.809745793 Ag R
127.347322883 Au I
128.524622535 Ag R
130.832565972 Au I
131.66212829 Ag R
135.640583851 Au I
141.214917156 Ag R
142.587464117 Au I
143.62127514 Ag R
145.70170461 Ag R
146.587892127 Au I
148.679691061 Ag R
148.68540224 Au I
151.635404829 Ag R
152.982911252 Au I
153.399304521 Ag R
156.32303554 Ag R
156.67055592 Au I
159.924483796 Au I
163.105812134 Au I
163.633474931 Ag R
164.970324786 Au I
166.215894742 Au I
167.195867499 Ag R
168.969721949 Au I
170.064712251 Ag R
172.51625881 Au I
175.061838717 Ag R
176.726894912 Ag R
179.583347555 Au I
181.896110234 Au I
181.897696024 Ag R
183.535159181 Au I
187.378936427 Au I
188.385007641 Ag R
190.65101611 Au I
190.750776283 Ag R
192.453253546 Au I
192.754675468 Ag R
194.368329396 Ag R
199.135704823 Au I
200.706669135 Ag R
203.3594681 Ag R
204.28651891 Au I
204.992784288 Ag R
208.012163277 Ag R
208.898566436 Au I
211.351873657 Au I
216.048304504 Ag R
217.88407399 Ag R
219.67896581 Au I
221.806521017 Au I
223.724093992 Ag R
226.552491387 Ag R
227.756472697 Au I
231.740637817 Au I
233.373541529 Ag R
233.86028322 Au I
238.31348063 Ag R
238.390037993 Au I
239.434525895 Au I
245.938076508 Ag R
251.195648199 Ag R
251.887418739 Au I
260.617303393 Au I
263.804747272 Ag R
All phonon mode at Gamma point (cm-1)
-8.46848e-05
-5.21744e-05
-4.04966e-05
58.1483633517
58.9897050619
72.7052931694
77.6535125437
84.0161712576
86.1555978921
91.7031167435
92.8523397662
96.8596999736
97.6006002374
99.6142492279
109.476786652
111.068294831
111.812676434
118.810901639
121.454164507
123.18876353
125.039815667
126.809745793
127.347322883
128.524622535
130.832565972
131.66212829
135.640583851
141.214917156
142.587464117
143.62127514
145.70170461
146.587892127
148.679691061
148.68540224
151.635404829
152.982911252
153.399304521
156.32303554
156.67055592
159.924483796
163.105812134
163.633474931
164.970324786
166.215894742
167.195867499
168.969721949
170.064712251
172.51625881
175.061838717
176.726894912
179.583347555
181.896110234
181.897696024
183.535159181
187.378936427
188.385007641
190.65101611
190.750776283
192.453253546
192.754675468
194.368329396
199.135704823
200.706669135
203.3594681
204.28651891
204.992784288
208.012163277
208.898566436
211.351873657
216.048304504
217.88407399
219.67896581
221.806521017
223.724093992
226.552491387
227.756472697
231.740637817
233.373541529
233.86028322
238.31348063
238.390037993
239.434525895
245.938076508
251.195648199
251.887418739
260.617303393
263.804747272

See also

Links to other databases or papers are provided below

None

mp-30260

Energy above hull from mp (eV): 0.0214510862069