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CuGeSeS

Alexandria ALEX

Alex-ID: agm005191069 · Space group: Cm (#8)

Basic Information

Formula
CuGeSeS
Alex-ID
agm005191069
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
86.50
ų
Cell a
3.9044
Å
Cell b
3.9044
Å
Cell c
6.6109
Å
α angle
90.16
°
β angle
113.26
°
γ angle
109.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuGeSeS
Cu
1.00 · 25.0%
Ge
1.00 · 25.0%
Se
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-0.2982
eV/atom
Corrected total energy
-17.5883
eV
Raw total energy
-16.9248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_609_spg1

Decomposition

Cu5Ge2Se7 GeSe Cu5Ge2S7

Computed at

2022-07-10 18:54:08.085632

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: agm005191069).

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 agm005191069
data_agm005191069
_cell_length_a     3.90439
_cell_length_b     3.90439
_cell_length_c     6.61093
_cell_angle_alpha  90.15911
_cell_angle_beta   113.25983
_cell_angle_gamma  109.06548
_cell_volume       86.49525
_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 0.21080 0.97672 0.18752 1.00000
  Ge1 Ge 0.16232 0.52062 0.68293 1.00000
  Se1 Se 0.49970 0.58799 0.08769 1.00000
  S1 S 0.45622 0.11544 0.57166 1.00000
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