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AlCr4CuSe8

Alexandria ALEX

Alex-ID: agm005264594 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
AlCr4CuSe8
Alex-ID
agm005264594
Elements
4
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
292.11
ų
Cell a
7.4477
Å
Cell b
7.4477
Å
Cell c
7.4477
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCr4CuSe8
Al
1.00 · 7.1%
Cr
4.00 · 28.6%
Cu
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5644
eV/atom
Corrected total energy
-82.2261
eV
Raw total energy
-82.2261
eV

Electronic Structure

Indirect band gap
0.0750
eV
Direct band gap
0.1372
eV
DOS at Fermi level
5.8552
Total magnetisation
11.9736
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

AlCr4CuSe8

Computed at

2022-12-12 10:09:25.915959

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: agm005264594).

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 agm005264594
data_agm005264594
_cell_length_a     7.44769
_cell_length_b     7.44769
_cell_length_c     7.44769
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       292.11224
_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 0.50000 0.50000 1.00000
  Cr1 Cr 0.63623 0.12126 0.12126 1.00000
  Cr2 Cr 0.12126 0.63623 0.12126 1.00000
  Cr3 Cr 0.12126 0.12126 0.63623 1.00000
  Cr4 Cr 0.12126 0.12126 0.12126 1.00000
  Cu1 Cu 0.75000 0.75000 0.75000 1.00000
  Se1 Se 0.34941 0.88353 0.88353 1.00000
  Se2 Se 0.88353 0.34941 0.88353 1.00000
  Se3 Se 0.88353 0.88353 0.34941 1.00000
  Se4 Se 0.88353 0.88353 0.88353 1.00000
  Se5 Se 0.90108 0.36631 0.36631 1.00000
  Se6 Se 0.36631 0.90108 0.36631 1.00000
  Se7 Se 0.36631 0.36631 0.90108 1.00000
  Se8 Se 0.36631 0.36631 0.36631 1.00000
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