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GaCuGeSe4

Alexandria ALEX

Alex-ID: agm081964086 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
GaCuGeSe4
Alex-ID
agm081964086
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
168.71
ų
Cell a
6.8659
Å
Cell b
6.8659
Å
Cell c
6.8659
Å
α angle
133.25
°
β angle
133.25
°
γ angle
68.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCuGeSe4
Ga
1.00 · 14.3%
Cu
1.00 · 14.3%
Ge
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.3646
eV/atom
Corrected total energy
-28.3209
eV
Raw total energy
-28.3209
eV

Electronic Structure

Indirect band gap
0.1429
eV
Direct band gap
0.1429
eV
DOS at Fermi level
0.3811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_765_spg82

Decomposition

GaCuGeSe4

Computed at

2025-02-23 06:24:37

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: agm081964086).

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 agm081964086
data_agm081964086
_cell_length_a     6.86591
_cell_length_b     6.86591
_cell_length_c     6.86591
_cell_angle_alpha  133.24621
_cell_angle_beta   133.24621
_cell_angle_gamma  68.26776
_cell_volume       168.70844
_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 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.11586 0.64432 0.99255 1.00000
  Se2 Se 0.35568 0.34823 0.47154 1.00000
  Se3 Se 0.65177 0.12331 0.00745 1.00000
  Se4 Se 0.87669 0.88414 0.52846 1.00000
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