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Structural formula: Ta

Force-field: Ta.set

Space group : P2/m

JARVIS ID: JLMP-1759

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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

225.0 153.9 157.7 -0.0 -0.5 -0.0
153.9 299.4 126.8 0.0 -0.1 0.0
157.7 126.8 274.4 -0.0 0.2 0.0
-0.0 0.0 -0.0 34.7 -0.0 -0.2
-0.5 -0.1 0.2 -0.0 70.9 -0.0
-0.0 0.0 0.0 -0.2 -0.0 46.8

Bv: 186.2 GPa

Gv: 54.5 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
Ta 1 2.692 Download cif file
Ta 1 2.701 Download cif file
Ta 2 1.778 Download cif file
Ta 2 0.898 Download cif file
Ta 2 1.033 Download cif file
Ta 2 1.774 Download cif file
Ta 2 -1.407 Download cif file
Ta 2 -3.899 Download cif file
Ta 2 -3.239 Download cif file
Ta 2 -0.361 Download cif file
Ta 2 0.588 Download cif file
Ta 2 1.271 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 1 0) 1.742 Download cif file
(1 3 0) 1.746 Download cif file
(3 1 0) 1.811 Download cif file
(0 3 1) 1.812 Download cif file
(1 0 0) 1.812 Download cif file
(0 2 1) 1.816 Download cif file
(0 0 1) 1.835 Download cif file
(2 0 1) 1.873 Download cif file
(2 0 3) 1.875 Download cif file
(1 0 3) 1.882 Download cif file
(1 0 1) 1.895 Download cif file
(1 2 0) 1.898 Download cif file
(1 0 2) 1.923 Download cif file
(3 0 2) 1.952 Download cif file
(1 1 0) 1.969 Download cif file
(1 3 1) 2.0 Download cif file
(0 3 2) 2.006 Download cif file
(2 1 0) 2.014 Download cif file
(1 2 1) 2.034 Download cif file
(3 1 3) 2.035 Download cif file
(2 3 0) 2.045 Download cif file
(0 1 1) 2.073 Download cif file
(2 1 2) 2.08 Download cif file
(0 1 3) 2.098 Download cif file
(3 2 0) 2.098 Download cif file
(3 1 2) 2.103 Download cif file
(1 3 2) 2.125 Download cif file
(2 3 1) 2.131 Download cif file
(2 3 2) 2.138 Download cif file
(1 3 3) 2.144 Download cif file
(2 1 1) 2.145 Download cif file
(1 2 2) 2.146 Download cif file
(0 2 3) 2.157 Download cif file
(0 1 2) 2.178 Download cif file
(3 3 2) 2.182 Download cif file
(1 1 2) 2.22 Download cif file
(3 1 1) 2.224 Download cif file
(2 2 1) 2.23 Download cif file
(3 0 1) 2.239 Download cif file
(1 2 3) 2.26 Download cif file
(1 1 3) 2.266 Download cif file
(3 3 1) 2.271 Download cif file
(3 2 3) 2.282 Download cif file
(3 2 2) 2.301 Download cif file
(1 1 1) 2.314 Download cif file
(2 3 3) 2.33 Download cif file
(2 2 3) 2.346 Download cif file
(3 2 1) 2.362 Download cif file
(2 1 3) 2.604 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
-0.0353076507 A' I+R
-0.0328295629 A' I+R
-0.0010109293 A'' I+R
38.435896874 A' I+R
42.9490366496 A' I+R
44.8051587849 A'' I+R
48.5938548599 A' I+R
48.8998461127 A'' I+R
50.220913751 A'' I+R
54.0592737064 A'' I+R
56.5170516143 A' I+R
60.5436854033 A' I+R
64.4630457144 A'' I+R
68.1941677394 A'' I+R
72.5289933037 A'' I+R
73.4790105446 A' I+R
75.3399484447 A' I+R
77.014948901 A' I+R
79.3815006535 A'' I+R
80.0916877151 A' I+R
81.2360318975 A' I+R
86.4096892998 A' I+R
87.2384080319 A'' I+R
93.6870268271 A' I+R
94.2261676186 A' I+R
94.4568244106 A' I+R
100.047850091 A' I+R
106.275453314 A'' I+R
107.667111287 A' I+R
108.339314003 A' I+R
108.504629815 A' I+R
111.729992484 A' I+R
113.836673049 A' I+R
114.558245638 A' I+R
116.933794454 A' I+R
117.137625503 A'' I+R
117.37761372 A' I+R
119.679381575 A' I+R
122.699599605 A' I+R
124.513145779 A' I+R
131.726034236 A' I+R
135.89068441 A' I+R
136.069248441 A' I+R
142.879452855 A' I+R
143.823876412 A'' I+R
146.685332327 A' I+R
147.182848933 A'' I+R
147.426448055 A' I+R
151.691952807 A'' I+R
153.585707879 A' I+R
156.514473827 A'' I+R
156.729050147 A'' I+R
157.396137001 A'' I+R
157.801454805 A' I+R
158.928385282 A' I+R
159.186385607 A' I+R
159.749670941 A' I+R
161.718742853 A'' I+R
162.060258833 A' I+R
162.911821003 A'' I+R
169.841427702 A'' I+R
171.896461944 A' I+R
174.210831414 A'' I+R
177.22166509 A' I+R
177.224615373 A' I+R
183.989750247 A' I+R
All phonon mode at Gamma point (cm-1)
-0.0353076507
-0.0328295631
-0.0010109255
38.435896874
42.9490366496
44.8051587849
48.5938548599
48.8998461127
50.220913751
54.0592737064
56.5170516143
60.5436854033
64.4630457144
68.1941677394
72.5289933037
73.4790105446
75.3399484447
77.014948901
79.3815006535
80.0916877151
81.2360318975
86.4096892998
87.2384080319
93.6870268271
94.2261676186
94.4568244106
100.047850091
106.275453314
107.667111287
108.339314003
108.504629815
111.729992484
113.836673049
114.558245638
116.933794454
117.137625503
117.37761372
119.679381575
122.699599605
124.513145779
131.726034236
135.89068441
136.069248441
142.879452855
143.823876412
146.685332327
147.182848933
147.426448055
151.691952807
153.585707879
156.514473827
156.729050147
157.396137001
157.801454805
158.928385282
159.186385607
159.749670941
161.718742853
162.060258833
162.911821003
169.841427702
171.896461944
174.210831414
177.22166509
177.224615373
183.989750247

See also

Links to other databases or papers are provided below

None

mp-697196

Energy above hull from mp (eV): 1.22414385318