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V2(CoTe2)3

Alexandria ALEX

Alex-ID: agm079540530 · Space group: I2_13 (#199)

Alexandria Database API

Basic Information

Formula
V2(CoTe2)3
Alex-ID
agm079540530
Elements
3
Sites
22
Space group
I2_13 (#199)
Crystal system
cubic
Volume
668.59
ų
Cell a
9.5407
Å
Cell b
9.5407
Å
Cell c
9.5407
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2(CoTe2)3
V
4.00 · 18.2%
Co
6.00 · 27.3%
Te
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
-0.1655
eV/atom
Corrected total energy
-120.5585
eV
Raw total energy
-120.5585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.5610
Total magnetisation
1.7372
μB

Additional Information

Prototype ID

A2B3C6_887_spg199

Decomposition

VCoTe2 CoTe2

Computed at

2025-02-03 09:34:03

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: agm079540530).

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 agm079540530
data_agm079540530
_cell_length_a     9.54072
_cell_length_b     9.54072
_cell_length_c     9.54072
_cell_angle_alpha  109.46879
_cell_angle_beta   109.46879
_cell_angle_gamma  109.46879
_cell_volume       668.59040
_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
  V1 V 0.25146 0.25146 0.25146 1.00000
  V2 V 0.00065 0.50068 0.24984 1.00000
  V3 V 0.24984 0.00065 0.50068 1.00000
  V4 V 0.50068 0.24984 0.00065 1.00000
  Co1 Co 0.24415 0.25068 0.99412 1.00000
  Co2 Co 0.25720 0.75066 0.50730 1.00000
  Co3 Co 0.25068 0.99412 0.24415 1.00000
  Co4 Co 0.75066 0.50730 0.25720 1.00000
  Co5 Co 0.99412 0.24415 0.25068 1.00000
  Co6 Co 0.50730 0.25720 0.75066 1.00000
  Te1 Te 0.24494 0.98816 0.97909 1.00000
  Te2 Te 0.00972 0.76654 0.52233 1.00000
  Te3 Te 0.25653 0.73486 0.24402 1.00000
  Te4 Te 0.49155 0.51321 0.25742 1.00000
  Te5 Te 0.98816 0.97909 0.24494 1.00000
  Te6 Te 0.76654 0.52233 0.00972 1.00000
  Te7 Te 0.73486 0.24402 0.25653 1.00000
  Te8 Te 0.51321 0.25742 0.49155 1.00000
  Te9 Te 0.97909 0.24494 0.98816 1.00000
  Te10 Te 0.52233 0.00972 0.76654 1.00000
  Te11 Te 0.24402 0.25653 0.73486 1.00000
  Te12 Te 0.25742 0.49155 0.51321 1.00000
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