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AlInCuO4

Alexandria ALEX

Alex-ID: agm005487161 · Space group: R3m (#160)

Basic Information

Formula
AlInCuO4
Alex-ID
agm005487161
Elements
4
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
80.48
ų
Cell a
8.6285
Å
Cell b
8.6285
Å
Cell c
8.6285
Å
α angle
22.21
°
β angle
22.21
°
γ angle
22.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlInCuO4
Al
1.00 · 14.3%
In
1.00 · 14.3%
Cu
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-2.0914
eV/atom
Corrected total energy
-45.1474
eV
Raw total energy
-42.3383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5653
Total magnetisation
0.9350
μB

Additional Information

Prototype ID

ABCD4_443_spg160

Decomposition

In2O3 Al2O3 CuO

Computed at

2023-03-18 00:27:52.230294

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: agm005487161).

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 agm005487161
data_agm005487161
_cell_length_a     8.62852
_cell_length_b     8.62852
_cell_length_c     8.62852
_cell_angle_alpha  22.20900
_cell_angle_beta   22.20900
_cell_angle_gamma  22.20900
_cell_volume       80.48092
_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 0.41489 0.41489 0.41489 1.00000
  In1 In 0.20058 0.20058 0.20058 1.00000
  Cu1 Cu 0.98850 0.98850 0.98850 1.00000
  O1 O 0.48828 0.48828 0.48828 1.00000
  O2 O 0.90852 0.90852 0.90852 1.00000
  O3 O 0.34007 0.34007 0.34007 1.00000
  O4 O 0.07950 0.07950 0.07950 1.00000
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