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V2Te5

Alexandria ALEX

Alex-ID: agm005532101 · Space group: C2/m (#12)

Basic Information

Formula
V2Te5
Alex-ID
agm005532101
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.96
ų
Cell a
3.9728
Å
Cell b
7.8644
Å
Cell c
7.6023
Å
α angle
74.88
°
β angle
74.85
°
γ angle
75.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Te5
V
2.00 · 28.6%
Te
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1794
eV/atom
Formation energy
-0.0982
eV/atom
Corrected total energy
-34.6332
eV
Raw total energy
-34.6332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1065
eV
DOS at Fermi level
2.6632
Total magnetisation
4.0105
μB

Additional Information

Prototype ID

A2B5_99_spg12

Decomposition

VTe2 Te

Computed at

2023-05-29 18:10:51.328872

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: agm005532101).

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 agm005532101
data_agm005532101
_cell_length_a     3.97278
_cell_length_b     7.86441
_cell_length_c     7.60234
_cell_angle_alpha  74.88096
_cell_angle_beta   74.85356
_cell_angle_gamma  75.36977
_cell_volume       216.95864
_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 0.64158 0.08671 0.63012 1.00000
  V2 V 0.35842 0.91329 0.36988 1.00000
  Te1 Te 0.41371 0.30388 0.86870 1.00000
  Te2 Te 0.58629 0.69612 0.13130 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.83508 0.74823 0.58161 1.00000
  Te5 Te 0.16492 0.25177 0.41839 1.00000
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