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GaS2

Alexandria ALEX

Alex-ID: agm005541385 · Space group: P-1 (#2)

Basic Information

Formula
GaS2
Alex-ID
agm005541385
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
158.69
ų
Cell a
3.7158
Å
Cell b
5.9368
Å
Cell c
8.7869
Å
α angle
82.93
°
β angle
58.89
°
γ angle
99.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaS2
Ga
2.00 · 33.3%
S
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.8960
eV/atom
Corrected total energy
-27.9446
eV
Raw total energy
-25.2908
eV

Electronic Structure

Indirect band gap
1.0512
eV
Direct band gap
1.0512
eV
DOS at Fermi level
-0.0081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1352_spg2

Decomposition

GaS11 Ga2S3

Computed at

2023-05-28 15:16:11.259229

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: agm005541385).

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 agm005541385
data_agm005541385
_cell_length_a     3.71583
_cell_length_b     5.93681
_cell_length_c     8.78688
_cell_angle_alpha  82.93464
_cell_angle_beta   58.88915
_cell_angle_gamma  99.42993
_cell_volume       158.69157
_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
  Ga1 Ga 0.96512 0.01418 0.83028 1.00000
  Ga2 Ga 0.03488 0.98582 0.16972 1.00000
  S1 S 0.47414 0.24477 0.87231 1.00000
  S2 S 0.52586 0.75523 0.12769 1.00000
  S3 S 0.75033 0.15181 0.40505 1.00000
  S4 S 0.24967 0.84819 0.59495 1.00000
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