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AlCuO3

Alexandria ALEX

Alex-ID: agm005507243 · Space group: R-3 (#148)

Basic Information

Formula
AlCuO3
Alex-ID
agm005507243
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
93.84
ų
Cell a
5.2926
Å
Cell b
5.2926
Å
Cell c
5.2926
Å
α angle
55.49
°
β angle
55.49
°
γ angle
55.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCuO3
Al
2.00 · 20.0%
Cu
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-2.0086
eV/atom
Corrected total energy
-65.6467
eV
Raw total energy
-61.4329
eV

Electronic Structure

Indirect band gap
0.2106
eV
Direct band gap
0.3570
eV
DOS at Fermi level
1.5857
Total magnetisation
4.0390
μB

Additional Information

Prototype ID

ABC3_6959_spg2

Decomposition

Cu5O6 CuO5 Al2O3

Computed at

2023-03-20 11:43:09.977685

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: agm005507243).

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 agm005507243
data_agm005507243
_cell_length_a     5.29260
_cell_length_b     5.29260
_cell_length_c     5.29260
_cell_angle_alpha  55.48559
_cell_angle_beta   55.48559
_cell_angle_gamma  55.48559
_cell_volume       93.84284
_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 0.65029 0.65029 0.65029 1.00000
  Al2 Al 0.34971 0.34971 0.34971 1.00000
  Cu1 Cu 0.85127 0.85127 0.85127 1.00000
  Cu2 Cu 0.14873 0.14873 0.14873 1.00000
  O1 O 0.73529 0.44617 0.05490 1.00000
  O2 O 0.94510 0.26471 0.55383 1.00000
  O3 O 0.55383 0.94510 0.26471 1.00000
  O4 O 0.44617 0.05490 0.73529 1.00000
  O5 O 0.05490 0.73529 0.44617 1.00000
  O6 O 0.26471 0.55383 0.94510 1.00000
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