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Cs3(VTe2)2

Alexandria ALEX

Alex-ID: agm005657114 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(VTe2)2
Alex-ID
agm005657114
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
779.13
ų
Cell a
7.9174
Å
Cell b
10.2025
Å
Cell c
10.2025
Å
α angle
72.43
°
β angle
95.96
°
γ angle
95.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(VTe2)2
Cs
6.00 · 33.3%
V
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.6548
eV/atom
Corrected total energy
-78.5332
eV
Raw total energy
-78.5332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0645
eV
DOS at Fermi level
5.8920
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B3C4_151_spg15

Decomposition

Cs3VTe4 V

Computed at

2023-06-29 06:07:52.622203

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: agm005657114).

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 agm005657114
data_agm005657114
_cell_length_a     7.91740
_cell_length_b     10.20250
_cell_length_c     10.20250
_cell_angle_alpha  72.42815
_cell_angle_beta   95.96482
_cell_angle_gamma  95.96481
_cell_volume       779.13174
_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
  Cs1 Cs 0.04922 0.25880 0.98759 1.00000
  Cs2 Cs 0.45078 0.01241 0.74120 1.00000
  Cs3 Cs 0.95078 0.74120 0.01241 1.00000
  Cs4 Cs 0.54922 0.98759 0.25880 1.00000
  Cs5 Cs 0.75000 0.41161 0.58839 1.00000
  Cs6 Cs 0.25000 0.58839 0.41161 1.00000
  V1 V 0.55667 0.40906 0.15823 1.00000
  V2 V 0.94333 0.84177 0.59094 1.00000
  V3 V 0.44333 0.59094 0.84177 1.00000
  V4 V 0.05667 0.15823 0.40906 1.00000
  Te1 Te 0.52479 0.32614 0.92881 1.00000
  Te2 Te 0.97521 0.07119 0.67386 1.00000
  Te3 Te 0.47521 0.67386 0.07119 1.00000
  Te4 Te 0.02479 0.92881 0.32614 1.00000
  Te5 Te 0.87696 0.36873 0.26234 1.00000
  Te6 Te 0.62304 0.73766 0.63127 1.00000
  Te7 Te 0.12304 0.63127 0.73766 1.00000
  Te8 Te 0.37696 0.26234 0.36873 1.00000
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