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Al3Cu3GeSe8

Alexandria ALEX

Alex-ID: agm065769025 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
Al3Cu3GeSe8
Alex-ID
agm065769025
Elements
4
Sites
15
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
349.00
ų
Cell a
5.6454
Å
Cell b
5.6454
Å
Cell c
10.9505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Cu3GeSe8
Al
3.00 · 20.0%
Cu
3.00 · 20.0%
Ge
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.5440
eV/atom
Corrected total energy
-64.4180
eV
Raw total energy
-64.4180
eV

Electronic Structure

Indirect band gap
0.5791
eV
Direct band gap
0.5791
eV
DOS at Fermi level
-0.1598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_14_spg81

Decomposition

AlCuGeSe4 AlCuSe2

Computed at

2024-12-04 18:37:22

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: agm065769025).

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 agm065769025
data_agm065769025
_cell_length_a     5.64541
_cell_length_b     5.64541
_cell_length_c     10.95050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.00017
_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
  Al1 Al 0.50000 0.00000 0.25371 1.00000
  Al2 Al 0.00000 0.50000 0.74629 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.25849 1.00000
  Cu2 Cu 0.50000 0.00000 0.74151 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.74039 0.25602 0.38206 1.00000
  Se2 Se 0.25163 0.74918 0.87267 1.00000
  Se3 Se 0.25961 0.74398 0.38206 1.00000
  Se4 Se 0.74837 0.25082 0.87267 1.00000
  Se5 Se 0.25082 0.25163 0.12733 1.00000
  Se6 Se 0.74398 0.74039 0.61794 1.00000
  Se7 Se 0.74918 0.74837 0.12733 1.00000
  Se8 Se 0.25602 0.25961 0.61794 1.00000
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