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Al2Cu2Se

Alexandria ALEX

Alex-ID: agm002953445 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Al2Cu2Se
Alex-ID
agm002953445
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
158.74
ų
Cell a
6.7491
Å
Cell b
6.7491
Å
Cell c
3.4849
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cu2Se
Cu
4.00 · 40.0%
Se
2.00 · 20.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4591
eV/atom
Formation energy
0.0534
eV/atom
Corrected total energy
-38.0695
eV
Raw total energy
-38.0695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Al4Cu9 Al9Cu13 Al2Se3

Computed at

2017-07-26 15:45:41

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: agm002953445).

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 agm002953445
data_agm002953445
_cell_length_a     6.74906
_cell_length_b     6.74906
_cell_length_c     3.48491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.73715
_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 0.36898 0.86898 0.00000 1.00000
  Cu2 Cu 0.86898 0.63102 0.00000 1.00000
  Cu3 Cu 0.63102 0.13102 0.00000 1.00000
  Cu4 Cu 0.13102 0.36898 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.16006 0.66006 0.50000 1.00000
  Al2 Al 0.66006 0.83994 0.50000 1.00000
  Al3 Al 0.83994 0.33994 0.50000 1.00000
  Al4 Al 0.33994 0.16006 0.50000 1.00000
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