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KAl2CuSe4

Alexandria ALEX

Alex-ID: agm004787639 · Space group: I-42m (#121)

Basic Information

Formula
KAl2CuSe4
Alex-ID
agm004787639
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
212.07
ų
Cell a
5.7018
Å
Cell b
7.6676
Å
Cell c
7.6676
Å
α angle
43.66
°
β angle
68.17
°
γ angle
68.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl2CuSe4
K
1.00 · 12.5%
Al
2.00 · 25.0%
Cu
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1910
eV/atom
Formation energy
-0.6910
eV/atom
Corrected total energy
-32.2439
eV
Raw total energy
-32.2439
eV

Electronic Structure

Indirect band gap
0.7271
eV
Direct band gap
0.7395
eV
DOS at Fermi level
-0.2994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

KAlSe2 AlCuSe2

Computed at

2022-07-12 07:38:32.517338

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: agm004787639).

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 agm004787639
data_agm004787639
_cell_length_a     5.70175
_cell_length_b     7.66763
_cell_length_c     7.66763
_cell_angle_alpha  43.66460
_cell_angle_beta   68.17295
_cell_angle_gamma  68.17291
_cell_volume       212.07187
_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
  K1 K 0.00000 1.00000 1.00000 1.00000
  Al1 Al 0.25000 0.25000 0.25000 1.00000
  Al2 Al 0.75000 0.75000 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.43057 0.14136 0.56945 1.00000
  Se2 Se 0.14137 0.85864 0.43055 1.00000
  Se3 Se 0.85863 0.56945 0.14136 1.00000
  Se4 Se 0.56943 0.43055 0.85864 1.00000
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