Navigation

HEAS Data Platform · Materials Science Database

GaSeS

Alexandria ALEX

Alex-ID: agm002129809 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
GaSeS
Alex-ID
agm002129809
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
306.64
ų
Cell a
4.6954
Å
Cell b
6.2573
Å
Cell c
10.6307
Å
α angle
90.00
°
β angle
100.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSeS
S
4.00 · 33.3%
Ga
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.6493
eV/atom
Corrected total energy
-50.3812
eV
Raw total energy
-47.7273
eV

Electronic Structure

Indirect band gap
1.3670
eV
Direct band gap
1.5685
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6094_spg12

Decomposition

Ga2SeS2 Se

Computed at

2021-11-16 20:47:49

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: agm002129809).

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 agm002129809
data_agm002129809
_cell_length_a     4.69545
_cell_length_b     6.25732
_cell_length_c     10.63074
_cell_angle_alpha  90.00000
_cell_angle_beta   100.96707
_cell_angle_gamma  90.00000
_cell_volume       306.63643
_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 0.93342 0.00000 0.21101 1.00000
  S2 S 0.93342 0.50000 0.71101 1.00000
  S3 S 0.17644 0.00000 0.92952 1.00000
  S4 S 0.17644 0.50000 0.42952 1.00000
  Ga1 Ga 0.29625 0.73410 0.28666 1.00000
  Ga2 Ga 0.29625 0.26590 0.28666 1.00000
  Ga3 Ga 0.29625 0.23410 0.78666 1.00000
  Ga4 Ga 0.29625 0.76590 0.78666 1.00000
  Se1 Se 0.69246 0.00000 0.38071 1.00000
  Se2 Se 0.69246 0.50000 0.88071 1.00000
  Se3 Se 0.42352 0.00000 0.62746 1.00000
  Se4 Se 0.42352 0.50000 0.12746 1.00000
Get direct link