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GaSi2S

Alexandria ALEX

Alex-ID: agm002020122 · Space group: Cm (#8)

Basic Information

Formula
GaSi2S
Alex-ID
agm002020122
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
157.52
ų
Cell a
6.3412
Å
Cell b
3.6986
Å
Cell c
6.7224
Å
α angle
90.00
°
β angle
92.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSi2S
Ga
2.00 · 25.0%
Si
4.00 · 50.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2206
eV/atom
Formation energy
-0.2720
eV/atom
Corrected total energy
-38.1819
eV
Raw total energy
-36.8549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4994_spg156

Decomposition

Si GaS

Computed at

2021-11-13 07:14:21.592610

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: agm002020122).

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 agm002020122
data_agm002020122
_cell_length_a     6.34122
_cell_length_b     3.69861
_cell_length_c     6.72241
_cell_angle_alpha  90.00000
_cell_angle_beta   92.42660
_cell_angle_gamma  90.00000
_cell_volume       157.52386
_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 0.13386 0.00000 0.31289 1.00000
  Ga2 Ga 0.13386 0.50000 0.81289 1.00000
  Si1 Si 0.69297 0.00000 0.04689 1.00000
  Si2 Si 0.69297 0.50000 0.54689 1.00000
  Si3 Si 0.83341 0.00000 0.72721 1.00000
  Si4 Si 0.83341 0.50000 0.22721 1.00000
  S1 S 0.34348 0.00000 0.00896 1.00000
  S2 S 0.34348 0.50000 0.50896 1.00000
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