Navigation

HEAS Data Platform · Materials Science Database

GaS2Br

Alexandria ALEX

Alex-ID: agm002881997 · Space group: I-42d (#122)

Basic Information

Formula
GaS2Br
Alex-ID
agm002881997
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
202.60
ų
Cell a
6.6089
Å
Cell b
6.6089
Å
Cell c
6.5845
Å
α angle
59.88
°
β angle
59.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaS2Br
S
4.00 · 50.0%
Ga
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5800
eV/atom
Formation energy
-0.2766
eV/atom
Corrected total energy
-28.1269
eV
Raw total energy
-25.4730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
10.1314
Total magnetisation
-0.0048
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

GaSBr GaS11 S8Br

Computed at

2015-04-04 00:13:46

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: agm002881997).

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 agm002881997
data_agm002881997
_cell_length_a     6.60889
_cell_length_b     6.60889
_cell_length_c     6.58448
_cell_angle_alpha  59.87729
_cell_angle_beta   59.87729
_cell_angle_gamma  90.00000
_cell_volume       202.60264
_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
  S1 S 0.54812 0.12500 0.25000 1.00000
  S2 S 0.20188 0.62500 0.25000 1.00000
  S3 S 0.37500 0.45188 0.75000 1.00000
  S4 S 0.87500 0.79812 0.75000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
Get direct link