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AlGa3(CuSe2)4

Alexandria ALEX

Alex-ID: agm060898697 · Space group: P1 (#1)

Basic Information

Formula
AlGa3(CuSe2)4
Alex-ID
agm060898697
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
360.54
ų
Cell a
5.6677
Å
Cell b
6.8962
Å
Cell c
10.5750
Å
α angle
89.51
°
β angle
105.54
°
γ angle
114.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGa3(CuSe2)4
Al
1.00 · 6.3%
Ga
3.00 · 18.8%
Cu
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.5002
eV/atom
Corrected total energy
-65.4015
eV
Raw total energy
-65.4015
eV

Electronic Structure

Indirect band gap
0.2228
eV
Direct band gap
0.2228
eV
DOS at Fermi level
0.2482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_34_spg1

Decomposition

AlCuSe2 GaCuSe2

Computed at

2024-12-25 17:01:34

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: agm060898697).

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 agm060898697
data_agm060898697
_cell_length_a     5.66774
_cell_length_b     6.89618
_cell_length_c     10.57503
_cell_angle_alpha  89.51498
_cell_angle_beta   105.53793
_cell_angle_gamma  114.28638
_cell_volume       360.54185
_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 0.62573 0.37556 0.87518 1.00000
  Ga1 Ga 0.12429 0.87464 0.37478 1.00000
  Ga2 Ga 0.74825 0.24918 0.24943 1.00000
  Ga3 Ga 0.25136 0.75041 0.75016 1.00000
  Cu1 Cu 0.37595 0.62332 0.12484 1.00000
  Cu2 Cu 0.87621 0.12728 0.62611 1.00000
  Cu3 Cu 0.00155 0.00044 0.99968 1.00000
  Cu4 Cu 0.49763 0.49951 0.50018 1.00000
  Se1 Se 0.56646 0.68696 0.93932 1.00000
  Se2 Se 0.06362 0.18979 0.44010 1.00000
  Se3 Se 0.80860 0.43588 0.68732 1.00000
  Se4 Se 0.30854 0.93299 0.18406 1.00000
  Se5 Se 0.93845 0.31268 0.06030 1.00000
  Se6 Se 0.44406 0.81345 0.56264 1.00000
  Se7 Se 0.68081 0.56158 0.31298 1.00000
  Se8 Se 0.18849 0.06633 0.81290 1.00000
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