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GaCuSeS

Alexandria ALEX

Alex-ID: agm005247906 · Space group: I2_12_12_1 (#24)

Basic Information

Formula
GaCuSeS
Alex-ID
agm005247906
Elements
4
Sites
8
Space group
I2_12_12_1 (#24)
Crystal system
orthorhombic
Volume
166.43
ų
Cell a
6.7240
Å
Cell b
6.7240
Å
Cell c
6.7240
Å
α angle
131.79
°
β angle
131.43
°
γ angle
70.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCuSeS
Ga
2.00 · 25.0%
Cu
2.00 · 25.0%
Se
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.6720
eV/atom
Corrected total energy
-34.9904
eV
Raw total energy
-33.6634
eV

Electronic Structure

Indirect band gap
0.3611
eV
Direct band gap
0.3611
eV
DOS at Fermi level
-0.0224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_54_spg24

Decomposition

GaCuSe2 GaCuS2

Computed at

2023-04-21 02:33:00.719213

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: agm005247906).

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 agm005247906
data_agm005247906
_cell_length_a     6.72399
_cell_length_b     6.72399
_cell_length_c     6.72399
_cell_angle_alpha  131.79432
_cell_angle_beta   131.43012
_cell_angle_gamma  70.84259
_cell_volume       166.43473
_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 0.12852 0.87852 0.25000 1.00000
  Ga2 Ga 0.37148 0.62148 0.75000 1.00000
  Cu1 Cu 0.63977 0.38977 0.25000 1.00000
  Cu2 Cu 0.86023 0.11023 0.75000 1.00000
  Se1 Se 0.25000 0.48849 0.23849 1.00000
  Se2 Se 0.75000 0.01151 0.26151 1.00000
  S1 S 0.49697 0.25000 0.74697 1.00000
  S2 S 0.00303 0.75000 0.75303 1.00000
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