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GaBiS3

Alexandria ALEX

Alex-ID: agm005745682 · Space group: Ama2 (#40)

Basic Information

Formula
GaBiS3
Alex-ID
agm005745682
Elements
3
Sites
10
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
284.90
ų
Cell a
3.9148
Å
Cell b
6.3321
Å
Cell c
11.9212
Å
α angle
105.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaBiS3
Ga
2.00 · 20.0%
Bi
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.9028
eV/atom
Corrected total energy
-47.6134
eV
Raw total energy
-43.6326
eV

Electronic Structure

Indirect band gap
1.7738
eV
Direct band gap
2.0747
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4980_spg40

Decomposition

Ga2S3 Bi2S3

Computed at

2023-07-05 22:06:26.580777

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: agm005745682).

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 agm005745682
data_agm005745682
_cell_length_a     3.91477
_cell_length_b     6.33212
_cell_length_c     11.92118
_cell_angle_alpha  105.40160
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.89958
_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 0.25000 0.78075 0.24596 1.00000
  Ga2 Ga 0.75000 0.53479 0.75404 1.00000
  Bi1 Bi 0.25000 0.04326 0.66190 1.00000
  Bi2 Bi 0.75000 0.38136 0.33810 1.00000
  S1 S 0.75000 0.90312 0.79258 1.00000
  S2 S 0.75000 0.58399 0.16228 1.00000
  S3 S 0.75000 0.28606 0.57338 1.00000
  S4 S 0.25000 0.42171 0.83772 1.00000
  S5 S 0.25000 0.11054 0.20742 1.00000
  S6 S 0.25000 0.71267 0.42662 1.00000
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