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VTeS

Alexandria ALEX

Alex-ID: agm005673159 · Space group: R-3m (#166)

Basic Information

Formula
VTeS
Alex-ID
agm005673159
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.24
ų
Cell a
3.4358
Å
Cell b
3.4358
Å
Cell c
13.6694
Å
α angle
89.84
°
β angle
97.38
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VTeS
V
2.00 · 33.3%
Te
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.8102
eV/atom
Corrected total energy
-37.6365
eV
Raw total energy
-36.3096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0813
eV
DOS at Fermi level
2.3515
Total magnetisation
1.9035
μB

Additional Information

Prototype ID

ABC_8468_spg166

Decomposition

VTe2 V3S4 Te

Computed at

2023-06-18 12:54:56.441746

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: agm005673159).

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 agm005673159
data_agm005673159
_cell_length_a     3.43577
_cell_length_b     3.43577
_cell_length_c     13.66943
_cell_angle_alpha  89.84456
_cell_angle_beta   97.37856
_cell_angle_gamma  119.99003
_cell_volume       138.24403
_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 0.85832 0.92901 0.78733 1.00000
  V2 V 0.14168 0.07099 0.21267 1.00000
  Te1 Te 0.56915 0.78322 0.35236 1.00000
  Te2 Te 0.43085 0.21678 0.64764 1.00000
  S1 S 0.25399 0.62579 0.87977 1.00000
  S2 S 0.74601 0.37421 0.12023 1.00000
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