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V3(Te2S)2

Alexandria ALEX

Alex-ID: agm005653178 · Space group: P-6m2 (#187)

Basic Information

Formula
V3(Te2S)2
Alex-ID
agm005653178
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
221.80
ų
Cell a
3.4255
Å
Cell b
3.4255
Å
Cell c
21.8263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3(Te2S)2
V
3.00 · 33.3%
Te
4.00 · 44.4%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-0.5741
eV/atom
Corrected total energy
-53.3444
eV
Raw total energy
-52.0175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
8.4409
Total magnetisation
1.1157
μB

Additional Information

Prototype ID

A2B3C4_803_spg187

Decomposition

VTe2 V3S4 Te

Computed at

2023-06-29 01:34:21.575502

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: agm005653178).

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 agm005653178
data_agm005653178
_cell_length_a     3.42548
_cell_length_b     3.42548
_cell_length_c     21.82629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.79539
_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 0.00000 0.00000 0.30778 1.00000
  V2 V 0.00000 0.00000 0.69222 1.00000
  V3 V 0.66667 0.33333 0.00000 1.00000
  Te1 Te 0.66667 0.33333 0.39133 1.00000
  Te2 Te 0.66667 0.33333 0.77560 1.00000
  Te3 Te 0.66667 0.33333 0.22440 1.00000
  Te4 Te 0.66667 0.33333 0.60867 1.00000
  S1 S 0.00000 0.00000 0.93448 1.00000
  S2 S 0.00000 0.00000 0.06552 1.00000
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