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CdFeCu4(GeSe4)2

Alexandria ALEX

Alex-ID: agm010320138 · Space group: C2 (#5)

Basic Information

Formula
CdFeCu4(GeSe4)2
Alex-ID
agm010320138
Elements
5
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
370.07
ų
Cell a
6.9833
Å
Cell b
6.9833
Å
Cell c
8.0606
Å
α angle
89.87
°
β angle
89.87
°
γ angle
109.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFeCu4(GeSe4)2
Cd
1.00 · 6.3%
Fe
1.00 · 6.3%
Cu
4.00 · 25.0%
Ge
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.2550
eV/atom
Corrected total energy
-67.2651
eV
Raw total energy
-67.2651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
3.6937
Total magnetisation
3.8822
μB

Additional Information

Prototype ID

ABC2D4E8_33_spg5

Decomposition

Cu5Ge2Se7 FeSe2 FeGe CdSe GeSe

Computed at

2024-04-06 23:28:59

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: agm010320138).

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 agm010320138
data_agm010320138
_cell_length_a     6.98332
_cell_length_b     6.98332
_cell_length_c     8.06064
_cell_angle_alpha  89.87156
_cell_angle_beta   89.87156
_cell_angle_gamma  109.70307
_cell_volume       370.07377
_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
  Cd1 Cd 0.99955 0.00045 0.00000 1.00000
  Fe1 Fe 0.49893 0.50108 0.50000 1.00000
  Cu1 Cu 0.00375 0.99625 0.50000 1.00000
  Cu2 Cu 0.49707 0.50293 0.00000 1.00000
  Cu3 Cu 0.00602 0.50552 0.74236 1.00000
  Cu4 Cu 0.49448 0.99398 0.25764 1.00000
  Ge1 Ge 0.99930 0.50015 0.25321 1.00000
  Ge2 Ge 0.49985 0.00070 0.74679 1.00000
  Se1 Se 0.37719 0.62020 0.74873 1.00000
  Se2 Se 0.86580 0.12895 0.26985 1.00000
  Se3 Se 0.87105 0.13420 0.73015 1.00000
  Se4 Se 0.37980 0.62281 0.25127 1.00000
  Se5 Se 0.86622 0.59818 0.99641 1.00000
  Se6 Se 0.37015 0.13098 0.49919 1.00000
  Se7 Se 0.86902 0.62985 0.50081 1.00000
  Se8 Se 0.40182 0.13378 0.00359 1.00000
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