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CuGeSe4

Alexandria ALEX

Alex-ID: agm003755677 · Space group: P2/c (#13)

Basic Information

Formula
CuGeSe4
Alex-ID
agm003755677
Elements
3
Sites
12
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
380.86
ų
Cell a
7.3352
Å
Cell b
7.2685
Å
Cell c
7.7012
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuGeSe4
Cu
2.00 · 16.7%
Ge
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
-0.0631
eV/atom
Corrected total energy
-46.2370
eV
Raw total energy
-46.2370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
3.6038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1513_spg13

Decomposition

Cu3GeSe4 Ge4Se9 Se

Computed at

2022-04-18 11:46:44.460199

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: agm003755677).

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 agm003755677
data_agm003755677
_cell_length_a     7.33523
_cell_length_b     7.26850
_cell_length_c     7.70117
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.93995
_cell_volume       380.85950
_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
  Cu1 Cu 0.50000 0.25000 0.48011 1.00000
  Cu2 Cu 0.50000 0.75000 0.51989 1.00000
  Ge1 Ge 0.00000 0.25000 0.70901 1.00000
  Ge2 Ge 0.00000 0.75000 0.29099 1.00000
  Se1 Se 0.08754 0.50601 0.13622 1.00000
  Se2 Se 0.27152 0.41138 0.50208 1.00000
  Se3 Se 0.91246 0.99399 0.13622 1.00000
  Se4 Se 0.72848 0.58862 0.49792 1.00000
  Se5 Se 0.72848 0.08862 0.50208 1.00000
  Se6 Se 0.08754 0.00601 0.86378 1.00000
  Se7 Se 0.27152 0.91138 0.49792 1.00000
  Se8 Se 0.91246 0.49399 0.86378 1.00000
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