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V4In(TeSe)4

Alexandria ALEX

Alex-ID: agm021111982 · Space group: F-43m (#216)

Basic Information

Formula
V4In(TeSe)4
Alex-ID
agm021111982
Elements
4
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
330.60
ų
Cell a
7.7614
Å
Cell b
7.7614
Å
Cell c
7.7614
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4In(TeSe)4
V
4.00 · 30.8%
In
1.00 · 7.7%
Te
4.00 · 30.8%
Se
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.5197
eV/atom
Corrected total energy
-72.5288
eV
Raw total energy
-72.5288
eV

Electronic Structure

Indirect band gap
0.1322
eV
Direct band gap
0.2728
eV
DOS at Fermi level
1.6883
Total magnetisation
5.0029
μB

Additional Information

Prototype ID

AB4C4D4_5_spg216

Decomposition

VTeSe VTe2 In7Te10 V3Se4

Computed at

2025-04-01 22:32:59

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: agm021111982).

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 agm021111982
data_agm021111982
_cell_length_a     7.76140
_cell_length_b     7.76140
_cell_length_c     7.76140
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       330.60220
_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 0.90188 0.90188 0.29436 1.00000
  V2 V 0.90188 0.90188 0.90188 1.00000
  V3 V 0.29436 0.90188 0.90188 1.00000
  V4 V 0.90188 0.29436 0.90188 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.64234 0.64234 0.07297 1.00000
  Te2 Te 0.64234 0.64234 0.64234 1.00000
  Te3 Te 0.07297 0.64234 0.64234 1.00000
  Te4 Te 0.64234 0.07297 0.64234 1.00000
  Se1 Se 0.12380 0.12380 0.62859 1.00000
  Se2 Se 0.12380 0.12380 0.12380 1.00000
  Se3 Se 0.62859 0.12380 0.12380 1.00000
  Se4 Se 0.12380 0.62859 0.12380 1.00000
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