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Structural formula: Ta

Force-field: Ta1_Ravelo_2013.eam.alloy

Space group : P2/m

JARVIS ID: JLMP-1408

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

246.1 123.8 162.4 -0.0 -0.0 -0.0
123.8 296.0 143.6 0.0 -0.2 -0.0
162.4 143.6 263.6 0.0 0.3 -0.0
-0.0 0.0 0.0 51.5 -0.0 -0.2
-0.0 -0.2 0.3 -0.0 60.8 0.0
-0.0 -0.0 -0.0 -0.2 0.0 27.8

Bv: 185.0 GPa

Gv: 53.1 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 1.778 Download cif file
Ta 2 1.793 Download cif file
Ta 2 1.982 Download cif file
Ta 1 2.102 Download cif file
Ta 2 1.982 Download cif file
Ta 2 1.915 Download cif file
Ta 2 1.907 Download cif file
Ta 1 2.078 Download cif file
Ta 2 -1.46 Download cif file
Ta 2 -0.861 Download cif file
Ta 2 -1.458 Download cif file
Ta 2 -1.294 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) 1.748 Download cif file
(1 0 0) 1.823 Download cif file
(0 0 1) 1.888 Download cif file
(2 0 1) 1.918 Download cif file
(0 3 1) 1.957 Download cif file
(1 3 0) 1.982 Download cif file
(1 3 1) 2.031 Download cif file
(3 0 2) 2.039 Download cif file
(0 2 1) 2.05 Download cif file
(1 2 0) 2.061 Download cif file
(1 0 3) 2.067 Download cif file
(0 3 2) 2.07 Download cif file
(2 3 0) 2.076 Download cif file
(2 1 0) 2.091 Download cif file
(3 1 0) 2.105 Download cif file
(1 0 2) 2.107 Download cif file
(3 0 1) 2.107 Download cif file
(0 1 3) 2.109 Download cif file
(2 1 3) 2.142 Download cif file
(3 2 0) 2.147 Download cif file
(2 0 3) 2.152 Download cif file
(1 3 2) 2.154 Download cif file
(0 1 2) 2.157 Download cif file
(1 0 1) 2.175 Download cif file
(1 2 1) 2.191 Download cif file
(1 3 3) 2.194 Download cif file
(0 2 3) 2.198 Download cif file
(2 3 1) 2.224 Download cif file
(0 1 1) 2.244 Download cif file
(1 1 0) 2.249 Download cif file
(1 2 2) 2.266 Download cif file
(2 2 1) 2.293 Download cif file
(2 3 2) 2.311 Download cif file
(2 3 3) 2.315 Download cif file
(3 3 1) 2.327 Download cif file
(1 1 1) 2.346 Download cif file
(1 1 3) 2.358 Download cif file
(2 2 3) 2.37 Download cif file
(3 1 2) 2.388 Download cif file
(3 1 3) 2.396 Download cif file
(3 3 2) 2.397 Download cif file
(1 2 3) 2.401 Download cif file
(3 2 3) 2.433 Download cif file
(3 2 2) 2.453 Download cif file
(1 1 2) 2.47 Download cif file
(2 1 2) 2.471 Download cif file
(3 2 1) 2.502 Download cif file
(2 1 1) 2.529 Download cif file
(3 1 1) 2.56 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
-0.0001182176 None
19.5547993256 Bu I
32.2414982001 Bg R
41.7716635725 Ag R
45.6334875613 Au I
47.4366765621 Au I
58.1287729877 Bu I
60.168283164 Bu I
64.5948116596 Au I
70.1964897847 Ag R
73.1512506134 Ag R
73.6085687534 Bu I
74.0131420036 Bg R
74.6204684619 Bu I
74.7058098228 Bg R
78.6519083859 Bg R
79.6190804715 Bu I
82.4936204544 Ag R
83.4776617059 Ag R
84.5795798214 Au I
86.4144282528 Ag R
86.5843495643 Bu I
86.7993833051 Ag R
90.3619873075 Bg R
91.2806771941 Ag R
94.7167186483 Au I
96.2585047786 Bu I
97.081072317 Bu I
104.365227498 Bu I
105.077986257 Bu I
105.241752381 Ag R
108.219033818 Ag R
113.511877532 Ag R
114.003425948 Bu I
114.185448463 Bu I
115.886732665 Ag R
116.214542518 Au I
116.353172713 Bu I
117.432859855 Bu I
120.593384716 Bg R
122.31694691 Ag R
126.147405055 Bu I
126.347320932 Bg R
127.971800575 Bu I
128.157650285 Au I
128.212277738 Ag R
128.239088624 Bg R
128.521912453 Bg R
135.387084558 Bu I
136.983137797 Ag R
137.152063732 Au I
137.323443132 Ag R
137.697875578 Au I
141.623954574 Ag R
144.46489984 Ag R
144.593187202 Bu I
145.395666339 Bg R
146.001838497 Au I
146.49171118 Bu I
152.043384798 Ag R
153.442258051 Au I
156.869662556 Bu I
157.067335132 Bu I
157.767747809 Ag R
All phonon mode at Gamma point (cm-1)
-0.0001182432
-4.81601e-05
-1.85476e-05
19.5547993256
32.2414982001
41.7716635725
45.6334875613
47.4366765621
58.1287729877
60.168283164
64.5948116596
70.1964897847
73.1512506134
73.6085687534
74.0131420036
74.6204684619
74.7058098228
78.6519083859
79.6190804715
82.4936204544
83.4776617059
84.5795798214
86.4144282528
86.5843495643
86.7993833051
90.3619873075
91.2806771941
94.7167186483
96.2585047786
97.081072317
104.365227498
105.077986257
105.241752381
108.219033818
113.511877532
114.003425948
114.185448463
115.886732665
116.214542518
116.353172713
117.432859855
120.593384716
122.31694691
126.147405055
126.347320932
127.971800575
128.157650285
128.212277738
128.239088624
128.521912453
135.387084558
136.983137797
137.152063732
137.323443132
137.697875578
141.623954574
144.46489984
144.593187202
145.395666339
146.001838497
146.49171118
152.043384798
153.442258051
156.869662556
157.067335132
157.767747809

See also

Links to other databases or papers are provided below

None

mp-697196

Energy above hull from mp (eV): 1.22414385318