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Al2ZnCu2Se5

Alexandria ALEX

Alex-ID: agm037061990 · Space group: Cm (#8)

Basic Information

Formula
Al2ZnCu2Se5
Alex-ID
agm037061990
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
225.42
ų
Cell a
10.5389
Å
Cell b
10.5389
Å
Cell c
5.6801
Å
α angle
74.38
°
β angle
105.62
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2ZnCu2Se5
Al
2.00 · 20.0%
Zn
1.00 · 10.0%
Cu
2.00 · 20.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.6168
eV/atom
Corrected total energy
-40.7098
eV
Raw total energy
-40.7098
eV

Electronic Structure

Indirect band gap
0.3740
eV
Direct band gap
0.3809
eV
DOS at Fermi level
0.1577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_22_spg8

Decomposition

AlZn2CuSe4 AlCuSe2

Computed at

2025-01-17 15:44:13

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: agm037061990).

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 agm037061990
data_agm037061990
_cell_length_a     10.53889
_cell_length_b     10.53889
_cell_length_c     5.68013
_cell_angle_alpha  74.37606
_cell_angle_beta   105.62394
_cell_angle_gamma  158.18858
_cell_volume       225.41669
_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 0.79810 0.20190 0.80872 1.00000
  Al2 Al 0.59898 0.40102 0.59908 1.00000
  Zn1 Zn 0.40430 0.59570 0.40197 1.00000
  Cu1 Cu 0.00085 0.99915 0.99232 1.00000
  Cu2 Cu 0.19929 0.80071 0.19983 1.00000
  Se1 Se 0.50272 0.49728 0.75550 1.00000
  Se2 Se 0.89962 0.10038 0.13918 1.00000
  Se3 Se 0.29930 0.70070 0.55306 1.00000
  Se4 Se 0.69883 0.30117 0.95259 1.00000
  Se5 Se 0.09958 0.90042 0.34774 1.00000
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