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V2BiS4

Alexandria ALEX

Alex-ID: agm096014499 · Space group: P1 (#1)

Basic Information

Formula
V2BiS4
Alex-ID
agm096014499
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.62
ų
Cell a
3.2652
Å
Cell b
5.8268
Å
Cell c
7.6227
Å
α angle
82.93
°
β angle
77.76
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2BiS4
V
2.00 · 28.6%
Bi
1.00 · 14.3%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
-1.0912
eV/atom
Corrected total energy
-46.2666
eV
Raw total energy
-43.6127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
4.3940
Total magnetisation
0.6195
μB

Additional Information

Prototype ID

AB2C4_158_spg12

Decomposition

V2S3 Bi2S3 Bi

Computed at

2025-04-11 13:50:28

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: agm096014499).

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 agm096014499
data_agm096014499
_cell_length_a     3.26521
_cell_length_b     5.82681
_cell_length_c     7.62266
_cell_angle_alpha  82.92534
_cell_angle_beta   77.76419
_cell_angle_gamma  89.68298
_cell_volume       140.62175
_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 0.02503 0.93904 0.00859 1.00000
  V2 V 0.53115 0.54499 0.99403 1.00000
  Bi1 Bi 0.82606 0.05761 0.50043 1.00000
  S1 S 0.95242 0.29704 0.15879 1.00000
  S2 S 0.42437 0.78350 0.21674 1.00000
  S3 S 0.60996 0.18547 0.83582 1.00000
  S4 S 0.13100 0.69235 0.78559 1.00000
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