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Structural formula: Ta

Force-field: Ta.set

Space group : P4_2/mnm

JARVIS ID: JLMP-1757

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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

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 8 2.976 Download cif file
Ta 8 2.397 Download cif file
Ta 8 2.84 Download cif file
Ta 4 3.402 Download cif file
Ta 2 2.256 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) 2.112 Download cif file
(2 1 2) 2.121 Download cif file
(1 1 0) 2.138 Download cif file
(1 0 0) 2.147 Download cif file
(2 0 3) 2.161 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
(1 1 1) 2.214 Download cif file
(3 0 2) 2.224 Download cif file
(2 2 1) 2.225 Download cif file
(2 1 0) 2.226 Download cif file
(3 1 3) 2.226 Download cif file
(3 2 0) 2.233 Download cif file
(3 3 2) 2.237 Download cif file
(1 1 2) 2.244 Download cif file
(2 1 3) 2.244 Download cif file
(3 1 2) 2.258 Download cif file
(3 2 3) 2.267 Download cif file
(1 1 3) 2.273 Download cif file
(2 0 1) 2.277 Download cif file
(1 0 1) 2.281 Download cif file
(2 1 1) 2.288 Download cif file
(3 2 2) 2.305 Download cif file
(3 1 0) 2.308 Download cif file
(3 2 1) 2.317 Download cif file
(2 2 3) 2.345 Download cif file
(3 1 1) 2.355 Download cif file
(3 3 1) 2.47 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
-0.0796871394 A2u I
-0.0674733648 Eu I
41.5467150781 A1u
44.4465379002 Eg R
46.1352687187 B1u
51.0446564631 A2u I
52.4371612454 Eu I
53.5472319467 B1g R
56.8761052658 Eg R
56.9197539919 B2u
58.9269090459 A1g R
59.9354485807 B1u
65.2817837566 A2u I
65.5176815749 B1u
66.0025864459 Eg R
73.5834356125 Eu I
73.6742525361 A2g
75.6898635197 Eg R
77.0242703841 Eu I
77.4629670321 A1u
79.8535104499 Eu I
81.9579562205 B2u
85.2374491885 B1g R
85.7622959024 Eg R
85.8824225603 A2u I
88.245579911 B2g R
90.3651410489 Eu I
90.8509920767 B1g R
92.0046408518 B1u
92.4024918024 A2g
94.1147725809 Eg R
96.3800169602 A2u I
97.168888686 A1g R
99.7668527922 A2g
101.450948628 B2g R
101.492461546 Eu I
103.163245323 B1u
107.995214967 A2g
109.958436337 A1u
111.08799402 B2g R
112.309693534 Eu I
114.246021207 B1g R
115.429018903 A1g R
116.494480924 Eu I
120.599408739 A2g
121.4615806 Eg R
122.723526553 A2u I
124.69507934 Eu I
125.837730776 Eg R
128.499498222 B2g R
129.824981331 A1g R
131.51795799 Eu I
135.926791777 A1g R
136.08669989 B2g R
136.48475312 B1g R
138.274308064 B2u
138.490801376 B1u
139.076177027 Eu I
150.572651246 Eu I
157.546112964 B2g R
159.258276972 B1g R
162.083260302 A1g R
163.926699048 A2g
170.34127981 Eu I
197.707417465 B2g R
198.563901022 Eu I
198.602599181 A1g R
All phonon mode at Gamma point (cm-1)
-0.0796871394
-0.0674733648
-0.0674733644
41.5467150781
44.4465379002
46.1352687187
51.0446564631
52.4371612454
53.5472319467
56.8761052658
56.9197539919
58.9269090459
59.9354485807
65.2817837566
65.5176815749
66.0025864459
73.5834356125
73.6742525361
75.6898635197
77.0242703841
77.4629670321
79.8535104499
81.9579562205
85.2374491885
85.7622959024
85.8824225603
88.245579911
90.3651410489
90.8509920767
92.0046408518
92.4024918024
94.1147725809
96.3800169602
97.168888686
99.7668527922
101.450948628
101.492461546
103.163245323
107.995214967
109.958436337
111.08799402
112.309693534
114.246021207
115.429018903
116.494480924
120.599408739
121.4615806
122.723526553
124.69507934
125.837730776
128.499498222
129.824981331
131.51795799
135.926791777
136.08669989
136.48475312
138.274308064
138.490801376
139.076177027
150.572651246
157.546112964
159.258276972
162.083260302
163.926699048
170.34127981
197.707417465
198.563901022
198.602599181

See also

Links to other databases or papers are provided below

None

mp-569794

Energy above hull from mp (eV): 0.00325201433333