Navigation

HEAS Data Platform · Materials Science Database

VS2

Alexandria ALEX

Alex-ID: agm001850484 · Space group: I4/mmm (#139)

Basic Information

Formula
VS2
Alex-ID
agm001850484
Elements
2
Sites
3
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
52.99
ų
Cell a
2.8964
Å
Cell b
2.8964
Å
Cell c
6.6433
Å
α angle
102.65
°
β angle
102.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VS2
S
2.00 · 66.7%
V
1.00 · 33.3%

Energy & Stability

Energy above hull
0.3394
eV/atom
Formation energy
-0.9772
eV/atom
Corrected total energy
-20.3051
eV
Raw total energy
-18.9782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.6496
Total magnetisation
0.5495
μB

Additional Information

Prototype ID

AB2_0_spg139

Decomposition

V5S8 VS4

Computed at

2021-07-27 00:01:08

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: agm001850484).

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 agm001850484
data_agm001850484
_cell_length_a     2.89644
_cell_length_b     2.89644
_cell_length_c     6.64333
_cell_angle_alpha  102.65459
_cell_angle_beta   102.65459
_cell_angle_gamma  90.00303
_cell_volume       52.99076
_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
  S1 S 0.11233 0.11233 0.22456 1.00000
  S2 S 0.88767 0.88767 0.77544 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
Get direct link