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Cu2GeSe3

Alexandria ALEX

Alex-ID: agm003201995 · Space group: Imm2 (#44)

Basic Information

Formula
Cu2GeSe3
Alex-ID
agm003201995
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
134.11
ų
Cell a
6.8651
Å
Cell b
6.8651
Å
Cell c
6.8651
Å
α angle
145.75
°
β angle
131.97
°
γ angle
60.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2GeSe3
Cu
2.00 · 33.3%
Ge
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.2254
eV/atom
Corrected total energy
-24.7612
eV
Raw total energy
-24.7612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0684
eV
DOS at Fermi level
1.0540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_174_spg44

Decomposition

Cu5Ge2Se7 GeSe

Computed at

2021-12-03 00:28:30.691846

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: agm003201995).

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 agm003201995
data_agm003201995
_cell_length_a     6.86512
_cell_length_b     6.86512
_cell_length_c     6.86512
_cell_angle_alpha  145.74988
_cell_angle_beta   131.96825
_cell_angle_gamma  60.30999
_cell_volume       134.11039
_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 0.09488 0.83234 0.26255 1.00000
  Cu2 Cu 0.43021 0.16766 0.26255 1.00000
  Ge1 Ge 0.73347 0.50000 0.23347 1.00000
  Se1 Se 0.66790 0.67069 0.99721 1.00000
  Se2 Se 0.32653 0.32931 0.99721 1.00000
  Se3 Se 0.00902 0.00000 0.00902 1.00000
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