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KGa2CuSe4

Alexandria ALEX

Alex-ID: agm004774073 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
KGa2CuSe4
Alex-ID
agm004774073
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
217.46
ų
Cell a
5.8104
Å
Cell b
7.6426
Å
Cell c
7.6426
Å
α angle
114.98
°
β angle
67.66
°
γ angle
67.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa2CuSe4
K
1.00 · 12.5%
Ga
2.00 · 25.0%
Cu
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1928
eV/atom
Formation energy
-0.5261
eV/atom
Corrected total energy
-29.4922
eV
Raw total energy
-29.4922
eV

Electronic Structure

Indirect band gap
0.0010
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.8569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

K2Ga3CuSe6 GaCuSe2

Computed at

2022-07-16 16:38:18.184607

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: agm004774073).

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 agm004774073
data_agm004774073
_cell_length_a     5.81043
_cell_length_b     7.64264
_cell_length_c     7.64264
_cell_angle_alpha  114.98244
_cell_angle_beta   67.65811
_cell_angle_gamma  67.65811
_cell_volume       217.46465
_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
  K1 K 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.25001 0.74999 1.00000
  Ga2 Ga 0.00000 0.74999 0.25001 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.07665 0.85338 0.56996 1.00000
  Se2 Se 0.92335 0.43004 0.14662 1.00000
  Se3 Se 0.50001 0.56996 0.85338 1.00000
  Se4 Se 0.49999 0.14662 0.43004 1.00000
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