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VGa2HS

Alexandria ALEX

Alex-ID: agm002087005 · Space group: Cm (#8)

Basic Information

Formula
VGa2HS
Alex-ID
agm002087005
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
163.38
ų
Cell a
5.7585
Å
Cell b
3.0846
Å
Cell c
9.4706
Å
α angle
90.00
°
β angle
103.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGa2HS
V
2.00 · 20.0%
Ga
4.00 · 40.0%
H
2.00 · 20.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2477
eV/atom
Formation energy
-0.3248
eV/atom
Corrected total energy
-48.3369
eV
Raw total energy
-47.0100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1116
eV
DOS at Fermi level
5.3124
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_573_spg8

Decomposition

V3S4 V8Ga41 VH2 GaS

Computed at

2021-11-09 14:41:56.499272

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: agm002087005).

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 agm002087005
data_agm002087005
_cell_length_a     5.75851
_cell_length_b     3.08459
_cell_length_c     9.47064
_cell_angle_alpha  90.00000
_cell_angle_beta   103.77564
_cell_angle_gamma  90.00000
_cell_volume       163.38472
_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 0.28652 0.00000 0.62130 1.00000
  V2 V 0.28652 0.50000 0.12130 1.00000
  Ga1 Ga 0.62313 0.00000 0.09647 1.00000
  Ga2 Ga 0.62313 0.50000 0.59647 1.00000
  Ga3 Ga 0.32749 0.00000 0.35152 1.00000
  Ga4 Ga 0.32749 0.50000 0.85152 1.00000
  H1 H 0.54204 0.00000 0.76032 1.00000
  H2 H 0.54204 0.50000 0.26032 1.00000
  S1 S 0.98183 0.00000 0.02952 1.00000
  S2 S 0.98183 0.50000 0.52952 1.00000
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