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V4Te3Se2

Alexandria ALEX

Alex-ID: agm003341997 · Space group: C2/m (#12)

Basic Information

Formula
V4Te3Se2
Alex-ID
agm003341997
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.17
ų
Cell a
3.4903
Å
Cell b
6.6133
Å
Cell c
8.2726
Å
α angle
95.78
°
β angle
90.00
°
γ angle
105.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Te3Se2
V
4.00 · 44.4%
Te
3.00 · 33.3%
Se
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2345
eV/atom
Formation energy
-0.2560
eV/atom
Corrected total energy
-55.1849
eV
Raw total energy
-55.1848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
7.3766
Total magnetisation
2.5628
μB

Additional Information

Prototype ID

A2B3C4_339_spg12

Decomposition

V3Se4 V9Se8 V5Te8

Computed at

2022-01-30 05:55:18.394047

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: agm003341997).

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 agm003341997
data_agm003341997
_cell_length_a     3.49026
_cell_length_b     6.61330
_cell_length_c     8.27258
_cell_angle_alpha  95.78459
_cell_angle_beta   90.00000
_cell_angle_gamma  105.30050
_cell_volume       183.17246
_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 0.69064 0.38128 0.08513 1.00000
  V2 V 0.06549 0.13097 0.63303 1.00000
  V3 V 0.93451 0.86903 0.36697 1.00000
  V4 V 0.30936 0.61872 0.91487 1.00000
  Te1 Te 0.39854 0.79709 0.61785 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.60146 0.20291 0.38215 1.00000
  Se1 Se 0.31194 0.62389 0.20418 1.00000
  Se2 Se 0.68806 0.37611 0.79582 1.00000
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