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CsGa2CuSe4

Alexandria ALEX

Alex-ID: agm004774071 · Space group: I222 (#23)

Basic Information

Formula
CsGa2CuSe4
Alex-ID
agm004774071
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
261.25
ų
Cell a
6.2872
Å
Cell b
7.1952
Å
Cell c
7.1952
Å
α angle
84.92
°
β angle
64.09
°
γ angle
64.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGa2CuSe4
Cs
1.00 · 12.5%
Ga
2.00 · 25.0%
Cu
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3237
eV/atom
Formation energy
-0.4055
eV/atom
Corrected total energy
-28.2817
eV
Raw total energy
-28.2817
eV

Electronic Structure

Indirect band gap
0.7796
eV
Direct band gap
0.8095
eV
DOS at Fermi level
-0.2042
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

CsGaSe2 GaCuSe2

Computed at

2022-07-18 02:28:21.342813

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: agm004774071).

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 agm004774071
data_agm004774071
_cell_length_a     6.28719
_cell_length_b     7.19522
_cell_length_c     7.19522
_cell_angle_alpha  84.92045
_cell_angle_beta   64.09370
_cell_angle_gamma  64.09370
_cell_volume       261.24851
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.66159 0.33841 1.00000
  Ga2 Ga 0.50000 0.33841 0.66159 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.62057 0.50203 0.82219 1.00000
  Se2 Se 0.37943 0.17781 0.49797 1.00000
  Se3 Se 0.94479 0.49797 0.17781 1.00000
  Se4 Se 0.05521 0.82219 0.50203 1.00000
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