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Al2GaS3

Alexandria ALEX

Alex-ID: agm040632043 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Al2GaS3
Alex-ID
agm040632043
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
645.08
ų
Cell a
3.6324
Å
Cell b
5.9854
Å
Cell c
29.6705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2GaS3
Al
8.00 · 33.3%
Ga
4.00 · 16.7%
S
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2242
eV/atom
Formation energy
-0.9916
eV/atom
Corrected total energy
-115.4100
eV
Raw total energy
-107.4484
eV

Electronic Structure

Indirect band gap
0.1279
eV
Direct band gap
0.3766
eV
DOS at Fermi level
2.6590
Total magnetisation
4.0298
μB

Additional Information

Prototype ID

AB2C3_6731_spg62

Decomposition

Al2S3 Ga

Computed at

2025-04-13 12:40:44

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: agm040632043).

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 agm040632043
data_agm040632043
_cell_length_a     3.63240
_cell_length_b     5.98538
_cell_length_c     29.67050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       645.07546
_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
  Al1 Al 0.25000 0.02393 0.95872 1.00000
  Al2 Al 0.75000 0.97607 0.04128 1.00000
  Al3 Al 0.75000 0.52393 0.54128 1.00000
  Al4 Al 0.25000 0.47607 0.45872 1.00000
  Al5 Al 0.25000 0.68957 0.72489 1.00000
  Al6 Al 0.75000 0.31043 0.27511 1.00000
  Al7 Al 0.75000 0.18957 0.77511 1.00000
  Al8 Al 0.25000 0.81043 0.22489 1.00000
  Ga1 Ga 0.25000 0.54679 0.64323 1.00000
  Ga2 Ga 0.75000 0.45321 0.35677 1.00000
  Ga3 Ga 0.75000 0.04679 0.85677 1.00000
  Ga4 Ga 0.25000 0.95321 0.14323 1.00000
  S1 S 0.25000 0.29416 0.52870 1.00000
  S2 S 0.75000 0.70584 0.47130 1.00000
  S3 S 0.75000 0.79416 0.97130 1.00000
  S4 S 0.25000 0.20584 0.02870 1.00000
  S5 S 0.25000 0.08256 0.73102 1.00000
  S6 S 0.75000 0.91744 0.26898 1.00000
  S7 S 0.75000 0.58256 0.76898 1.00000
  S8 S 0.25000 0.41744 0.23102 1.00000
  S9 S 0.25000 0.23754 0.89818 1.00000
  S10 S 0.75000 0.76246 0.10182 1.00000
  S11 S 0.75000 0.73754 0.60182 1.00000
  S12 S 0.25000 0.26246 0.39818 1.00000
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