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Structural formula: Ta

Force-field: Ta.set

Space group : P4_2/mnm

JARVIS ID: JLMP-1756

Download input files

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

256.2 133.8 109.5 0.0 -0.0 0.0
133.8 256.2 109.5 0.0 -0.0 0.0
109.5 109.5 289.2 0.0 -0.0 0.0
0.0 0.0 0.0 36.1 0.0 -0.0
-0.0 -0.0 -0.0 0.0 36.1 0.0
0.0 0.0 0.0 -0.0 0.0 51.7

Bv: 167.5 GPa

Gv: 54.7 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 2 2.256 Download cif file
Ta 8 2.397 Download cif file
Ta 8 2.976 Download cif file
Ta 4 3.402 Download cif file
Ta 8 2.84 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
(3 3 1) 2.112 Download cif file
(0 0 1) 2.112 Download cif file
(1 0 0) 2.147 Download cif file
(2 0 3) 2.16 Download cif file
(3 1 1) 2.167 Download cif file
(1 0 3) 2.174 Download cif file
(3 0 1) 2.176 Download cif file
(1 0 2) 2.189 Download cif file
(3 1 3) 2.201 Download cif file
(1 1 2) 2.206 Download cif file
(1 1 1) 2.218 Download cif file
(3 0 2) 2.224 Download cif file
(2 1 3) 2.227 Download cif file
(3 3 2) 2.236 Download cif file
(3 2 0) 2.247 Download cif file
(3 1 2) 2.259 Download cif file
(2 1 0) 2.265 Download cif file
(1 1 3) 2.277 Download cif file
(2 0 1) 2.277 Download cif file
(1 0 1) 2.28 Download cif file
(2 2 1) 2.282 Download cif file
(1 1 0) 2.29 Download cif file
(2 1 1) 2.302 Download cif file
(3 1 0) 2.308 Download cif file
(2 2 3) 2.316 Download cif file
(2 1 2) 2.321 Download cif file
(3 2 1) 2.322 Download cif file
(3 2 3) 2.324 Download cif file
(3 2 2) 2.344 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
-0.0943492331 B1 I+R
-0.0880862195 None
41.4180242729 A2 R
44.4235160585 None
46.1551966053 B1 I+R
50.9712042857 B1 I+R
52.4682097767 None
53.5365266289 B2 I+R
56.8134801543 None
56.8619046349 A2 R
58.9250125013 A1 I+R
59.9153994316 B1 I+R
65.2622473518 B1 I+R
65.5235686809 B1 I+R
65.9765212709 None
73.5730619624 None
73.7081074238 B2 I+R
75.6923503853 None
77.0249706956 None
77.4618826748 A2 R
79.8580705287 None
81.9466627788 A2 R
85.3060797484 B2 I+R
85.7492287026 None
85.8831630747 B1 I+R
88.3377900531 A1 I+R
90.4043094947 None
90.9288633322 B2 I+R
91.9837787712 B1 I+R
92.4087076221 B2 I+R
94.1051901868 None
96.3830452673 B1 I+R
97.2428254917 A1 I+R
99.7121314111 B2 I+R
101.458838219 None
101.482068019 A1 I+R
103.149535487 B1 I+R
108.009626801 B2 I+R
109.912696061 A2 R
111.139586704 A1 I+R
112.378681465 None
114.211569995 B2 I+R
115.467519659 A1 I+R
116.53721437 None
120.680572526 B2 I+R
121.417758558 None
122.676523778 B1 I+R
124.702912785 None
125.788565672 None
128.589268303 A1 I+R
129.770024287 A1 I+R
131.522625922 None
135.981606163 A1 I+R
136.057518128 A1 I+R
136.556981721 B2 I+R
138.229201515 A2 R
138.449206907 B1 I+R
139.100258373 None
150.58852601 None
157.658665597 A1 I+R
159.379357972 B2 I+R
162.135683245 A1 I+R
163.975586545 B2 I+R
170.343430962 None
197.705127895 A1 I+R
198.562530753 None
198.603605427 A1 I+R
All phonon mode at Gamma point (cm-1)
-0.0943492331
-0.0880862195
-0.0880862194
41.4180242729
44.4235160585
46.1551966053
50.9712042857
52.4682097767
53.5365266289
56.8134801543
56.8619046349
58.9250125013
59.9153994316
65.2622473518
65.5235686809
65.9765212709
73.5730619624
73.7081074238
75.6923503853
77.0249706956
77.4618826748
79.8580705287
81.9466627788
85.3060797484
85.7492287026
85.8831630747
88.3377900531
90.4043094947
90.9288633322
91.9837787712
92.4087076221
94.1051901868
96.3830452673
97.2428254917
99.7121314111
101.458838219
101.482068019
103.149535487
108.009626801
109.912696061
111.139586704
112.378681465
114.211569995
115.467519659
116.53721437
120.680572526
121.417758558
122.676523778
124.702912785
125.788565672
128.589268303
129.770024287
131.522625922
135.981606163
136.057518128
136.556981721
138.229201515
138.449206907
139.100258373
150.58852601
157.658665597
159.379357972
162.135683245
163.975586545
170.343430962
197.705127895
198.562530753
198.603605427

See also

Links to other databases or papers are provided below

None

mp-42

Energy above hull from mp (eV): 0.002436903