Navigation

HEAS Data Platform · Materials Science Database

Ga2AsS

Alexandria ALEX

Alex-ID: agm002883552 · Space group: I-42d (#122)

Basic Information

Formula
Ga2AsS
Alex-ID
agm002883552
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
198.07
ų
Cell a
5.8006
Å
Cell b
5.8006
Å
Cell c
7.1748
Å
α angle
66.16
°
β angle
66.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2AsS
As
2.00 · 25.0%
S
2.00 · 25.0%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2546
eV/atom
Formation energy
-0.4143
eV/atom
Corrected total energy
-32.9856
eV
Raw total energy
-31.6586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
3.2670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

GaAs GaS

Computed at

2017-01-23 11:41:07

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: agm002883552).

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 agm002883552
data_agm002883552
_cell_length_a     5.80055
_cell_length_b     5.80055
_cell_length_c     7.17480
_cell_angle_alpha  66.15707
_cell_angle_beta   66.15707
_cell_angle_gamma  90.00000
_cell_volume       198.07007
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.62286 0.12500 0.25000 1.00000
  Ga2 Ga 0.12714 0.62500 0.25000 1.00000
  Ga3 Ga 0.37500 0.37714 0.75000 1.00000
  Ga4 Ga 0.87500 0.87286 0.75000 1.00000
Get direct link