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VBS2

Alexandria ALEX

Alex-ID: agm003633763 · Space group: P2_1/m (#11)

Basic Information

Formula
VBS2
Alex-ID
agm003633763
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
112.70
ų
Cell a
3.1455
Å
Cell b
5.7955
Å
Cell c
6.3429
Å
α angle
102.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VBS2
V
2.00 · 25.0%
B
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2079
eV/atom
Formation energy
-0.8945
eV/atom
Corrected total energy
-55.2575
eV
Raw total energy
-52.6037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
1.9628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7689_spg11

Decomposition

B2S3 V5S8 VBS

Computed at

2022-04-14 04:38:38.648108

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: agm003633763).

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 agm003633763
data_agm003633763
_cell_length_a     3.14550
_cell_length_b     5.79547
_cell_length_c     6.34291
_cell_angle_alpha  102.91864
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.70203
_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 0.42250 0.19915 0.99446 1.00000
  V2 V 0.92250 0.80085 0.00554 1.00000
  B1 B 0.92261 0.42900 0.51058 1.00000
  B2 B 0.42261 0.57100 0.48942 1.00000
  S1 S 0.42252 0.62050 0.20216 1.00000
  S2 S 0.42250 0.83569 0.74289 1.00000
  S3 S 0.92250 0.16431 0.25711 1.00000
  S4 S 0.92252 0.37950 0.79784 1.00000
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