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Ta(VTe3)2

Alexandria ALEX

Alex-ID: agm005690089 · Space group: C2/m (#12)

Basic Information

Formula
Ta(VTe3)2
Alex-ID
agm005690089
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.75
ų
Cell a
3.6777
Å
Cell b
7.6315
Å
Cell c
11.1731
Å
α angle
121.74
°
β angle
90.00
°
γ angle
103.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(VTe3)2
Ta
1.00 · 11.1%
V
2.00 · 22.2%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.3192
eV/atom
Corrected total energy
-51.8131
eV
Raw total energy
-51.8131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
4.5349
Total magnetisation
2.4607
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

VTe2 TaTe2

Computed at

2023-07-09 20:28:17.079429

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690089).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005690089
data_agm005690089
_cell_length_a     3.67772
_cell_length_b     7.63150
_cell_length_c     11.17309
_cell_angle_alpha  121.74273
_cell_angle_beta   90.00000
_cell_angle_gamma  103.94300
_cell_volume       255.75391
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  V1 V 0.66997 0.33993 0.84245 1.00000
  V2 V 0.33003 0.66007 0.15755 1.00000
  Te1 Te 0.00906 0.01812 0.75570 1.00000
  Te2 Te 0.67233 0.34465 0.08364 1.00000
  Te3 Te 0.32767 0.65535 0.91636 1.00000
  Te4 Te 0.66730 0.33460 0.59160 1.00000
  Te5 Te 0.33270 0.66540 0.40840 1.00000
  Te6 Te 0.99094 0.98188 0.24430 1.00000
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