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GaS7

Alexandria ALEX

Alex-ID: agm055800546 · Space group: P1 (#1)

Basic Information

Formula
GaS7
Alex-ID
agm055800546
Elements
2
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.12
ų
Cell a
4.1314
Å
Cell b
6.7607
Å
Cell c
8.5404
Å
α angle
106.21
°
β angle
80.41
°
γ angle
110.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaS7
Ga
1.00 · 12.5%
S
7.00 · 87.5%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.5770
eV/atom
Corrected total energy
-36.5375
eV
Raw total energy
-31.8933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_272_spg1

Decomposition

GaS11 Ga2S3

Computed at

2025-01-16 08:12:42

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: agm055800546).

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 agm055800546
data_agm055800546
_cell_length_a     4.13143
_cell_length_b     6.76073
_cell_length_c     8.54043
_cell_angle_alpha  106.20609
_cell_angle_beta   80.41121
_cell_angle_gamma  110.35995
_cell_volume       214.11653
_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 0.04492 0.03941 0.00794 1.00000
  S1 S 0.90041 0.34013 0.98065 1.00000
  S2 S 0.41901 0.84211 0.06610 1.00000
  S3 S 0.04805 0.23768 0.30414 1.00000
  S4 S 0.13412 0.86164 0.71708 1.00000
  S5 S 0.29938 0.55451 0.87963 1.00000
  S6 S 0.88666 0.01867 0.43917 1.00000
  S7 S 0.26744 0.10585 0.60528 1.00000
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