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Structural formula: Ta

Force-field: newPP1_47-setfl.eam.alloy

Space group : P4_2/mnm

JARVIS ID: JLMP-1310

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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

266.7 148.3 137.6 0.0 0.0 0.0
148.3 266.7 137.6 -0.0 -0.0 -0.0
137.6 137.6 403.5 -0.0 0.0 0.0
0.0 -0.0 -0.0 45.9 0.0 0.0
0.0 -0.0 0.0 0.0 45.9 0.0
0.0 -0.0 0.0 0.0 0.0 51.9

Bv: 198.2 GPa

Gv: 63.0 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
Ta 8 2.726 Download cif file
Ta 8 2.297 Download cif file
Ta 8 2.525 Download cif file
Ta 4 3.167 Download cif file
Ta 2 2.076 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) 1.767 Download cif file
(2 1 2) 1.816 Download cif file
(1 1 0) 1.834 Download cif file
(1 0 0) 1.839 Download cif file
(2 0 3) 1.851 Download cif file
(1 0 3) 1.857 Download cif file
(3 0 1) 1.863 Download cif file
(1 1 1) 1.868 Download cif file
(1 0 2) 1.872 Download cif file
(3 1 3) 1.893 Download cif file
(3 0 2) 1.901 Download cif file
(2 2 1) 1.902 Download cif file
(2 1 3) 1.913 Download cif file
(2 1 0) 1.919 Download cif file
(3 2 3) 1.92 Download cif file
(2 1 1) 1.921 Download cif file
(3 1 2) 1.921 Download cif file
(1 0 1) 1.922 Download cif file
(1 1 2) 1.922 Download cif file
(3 3 2) 1.924 Download cif file
(1 1 3) 1.925 Download cif file
(2 0 1) 1.939 Download cif file
(3 2 0) 1.942 Download cif file
(3 1 0) 1.957 Download cif file
(3 2 2) 1.969 Download cif file
(3 2 1) 1.969 Download cif file
(3 1 1) 2.007 Download cif file
(2 2 3) 2.065 Download cif file
(3 3 1) 2.082 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
-0.0895702676 A2u I
-0.0223782014 Eu I
42.5787425107 A1u
43.622098465 Eg R
45.5471822168 B1g R
48.7633467154 B2u
51.5752092332 Eu I
52.9554319187 A2u I
54.9383675294 B1u
59.9105373333 Eg R
63.8025380916 B1u
64.0927936167 A1g R
64.9028491936 Eg R
74.8058872568 A2u I
74.8549419604 A2g
76.1918205796 B1u
77.3211351294 Eu I
78.2202155657 A1u
81.3609649999 Eg R
84.1028865813 Eu I
87.5005161435 B1g R
88.4870054698 Eu I
90.2928021558 B2g R
92.1019782806 B1g R
92.3531978506 B2u
93.6594945517 A2g
95.0796321204 Eu I
95.414137278 A1g R
99.3380951083 A2g
102.512625832 A2u I
107.904198181 Eg R
109.105771019 B1u
111.259558188 Eg R
111.359868099 B2g R
112.955759117 A2g
114.455787755 B2g R
114.468778785 Eu I
115.191091648 B1g R
115.44676205 Eu I
120.878288861 A1u
121.30019927 Eu I
123.859255395 A1g R
125.872454776 A2u I
127.76946605 Eu I
129.39575367 A2g
131.05024265 Eu I
131.362470752 Eg R
134.461966259 A1g R
136.717766643 B2g R
138.132140328 Eg R
144.550517585 B1u
145.190162821 B1g R
145.861926421 B2u
146.981857067 B2g R
147.88636853 Eu I
148.389076311 B1g R
149.223724407 A1g R
149.523748961 A2g
153.683607833 B2g R
155.837923975 A1g R
158.447152703 B1u
160.134578335 A2u I
164.080996304 Eu I
187.193182738 Eu I
215.290251143 B2g R
217.442960958 A1g R
217.47141357 Eu I
All phonon mode at Gamma point (cm-1)
-0.0895702676
-0.0223782016
-0.0223782012
42.5787425107
43.622098465
45.5471822168
48.7633467154
51.5752092332
52.9554319187
54.9383675294
59.9105373333
63.8025380916
64.0927936167
64.9028491936
74.8058872568
74.8549419604
76.1918205796
77.3211351294
78.2202155657
81.3609649999
84.1028865813
87.5005161435
88.4870054698
90.2928021558
92.1019782806
92.3531978506
93.6594945517
95.0796321204
95.414137278
99.3380951083
102.512625832
107.904198181
109.105771019
111.259558188
111.359868099
112.955759117
114.455787755
114.468778785
115.191091648
115.44676205
120.878288861
121.30019927
123.859255395
125.872454776
127.76946605
129.39575367
131.05024265
131.362470752
134.461966259
136.717766643
138.132140328
144.550517585
145.190162821
145.861926421
146.981857067
147.88636853
148.389076311
149.223724407
149.523748961
153.683607833
155.837923975
158.447152703
160.134578335
164.080996304
187.193182738
215.290251143
217.442960958
217.47141357

See also

Links to other databases or papers are provided below

None

mp-569794

Energy above hull from mp (eV): 0.00325201433333