Al2CuO4
Alexandria ALEXAlex-ID: agm005274358 · Space group: Cm (#8)
Basic Information
Formula
Al2CuO4
Alex-ID
agm005274358
Elements
3
Sites
70
Space group
Cm (#8)
Crystal system
monoclinic
Volume
676.57
ų
Cell a
5.7718
Å
Cell b
5.7718
Å
Cell c
23.7051
Å
α angle
83.61
°
β angle
83.61
°
γ angle
59.75
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al2CuO4
Al
20.00 · 28.6%
Cu
10.00 · 14.3%
O
40.00 · 57.1%
Energy & Stability
Energy above hull
0.0680
eV/atom
Formation energy
-2.6419
eV/atom
Corrected total energy
-499.7734
eV
Raw total energy
-471.6818
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
26.9706
Total magnetisation
5.2907
μB
Additional Information
Prototype ID
AB2C4_52_spg8
Decomposition
CuO Al2O3
Computed at
2024-10-07 21:21:14
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: agm005274358).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005274358
data_agm005274358
_cell_length_a 5.77182
_cell_length_b 5.77182
_cell_length_c 23.70505
_cell_angle_alpha 83.61229
_cell_angle_beta 83.61229
_cell_angle_gamma 59.75484
_cell_volume 676.57300
_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 0.65084 0.65084 0.05099 1.00000
Al2 Al 0.12014 0.62824 0.12557 1.00000
Al3 Al 0.25529 0.25529 0.24904 1.00000
Al4 Al 0.32285 0.32285 0.02379 1.00000
Al5 Al 0.62824 0.12014 0.12557 1.00000
Al6 Al 0.72194 0.23035 0.32524 1.00000
Al7 Al 0.92487 0.92487 0.22362 1.00000
Al8 Al 0.85672 0.85672 0.44871 1.00000
Al9 Al 0.23035 0.72194 0.32524 1.00000
Al10 Al 0.32310 0.83172 0.52503 1.00000
Al11 Al 0.52637 0.52637 0.42343 1.00000
Al12 Al 0.45642 0.45642 0.64777 1.00000
Al13 Al 0.83172 0.32310 0.52503 1.00000
Al14 Al 0.92091 0.42837 0.72576 1.00000
Al15 Al 0.12740 0.12740 0.62369 1.00000
Al16 Al 0.51898 0.51898 0.92565 1.00000
Al17 Al 0.42837 0.92091 0.72576 1.00000
Al18 Al 0.71925 0.71925 0.82705 1.00000
Al19 Al 0.51845 0.02312 0.92581 1.00000
Al20 Al 0.02312 0.51845 0.92581 1.00000
Cu1 Cu 0.99700 0.99700 0.99929 1.00000
Cu2 Cu 0.59900 0.59900 0.20007 1.00000
Cu3 Cu 0.11976 0.11976 0.12532 1.00000
Cu4 Cu 0.20064 0.20064 0.40000 1.00000
Cu5 Cu 0.72150 0.72150 0.32536 1.00000
Cu6 Cu 0.80180 0.80180 0.60116 1.00000
Cu7 Cu 0.32285 0.32285 0.52513 1.00000
Cu8 Cu 0.39806 0.39806 0.80150 1.00000
Cu9 Cu 0.92133 0.92133 0.72632 1.00000
Cu10 Cu 0.04339 0.04339 0.84953 1.00000
O1 O 0.99536 0.48040 0.07428 1.00000
O2 O 0.48040 0.99536 0.07428 1.00000
O3 O 0.28692 0.28692 0.17134 1.00000
O4 O 0.79326 0.79326 0.17206 1.00000
O5 O 0.59748 0.08213 0.27371 1.00000
O6 O 0.46504 0.46504 0.07747 1.00000
O7 O 0.88815 0.88815 0.37042 1.00000
O8 O 0.08213 0.59748 0.27371 1.00000
O9 O 0.78181 0.23708 0.17423 1.00000
O10 O 0.96183 0.96183 0.08226 1.00000
O11 O 0.39506 0.39506 0.37167 1.00000
O12 O 0.23708 0.78181 0.17423 1.00000
O13 O 0.06872 0.06872 0.27601 1.00000
O14 O 0.19874 0.68433 0.47300 1.00000
O15 O 0.68433 0.19874 0.47300 1.00000
O16 O 0.38215 0.83988 0.37389 1.00000
O17 O 0.56492 0.56492 0.28266 1.00000
O18 O 0.48896 0.48896 0.56913 1.00000
O19 O 0.99589 0.99589 0.57117 1.00000
O20 O 0.79679 0.28463 0.67193 1.00000
O21 O 0.67045 0.67045 0.47517 1.00000
O22 O 0.83988 0.38215 0.37389 1.00000
O23 O 0.28463 0.79679 0.67193 1.00000
O24 O 0.08751 0.08751 0.76326 1.00000
O25 O 0.98185 0.44220 0.57355 1.00000
O26 O 0.16697 0.16697 0.48241 1.00000
O27 O 0.59178 0.59178 0.77202 1.00000
O28 O 0.40893 0.84636 0.88079 1.00000
O29 O 0.27265 0.27265 0.67376 1.00000
O30 O 0.44220 0.98185 0.57355 1.00000
O31 O 0.84636 0.40893 0.88079 1.00000
O32 O 0.57758 0.03567 0.77636 1.00000
O33 O 0.67106 0.67106 0.97424 1.00000
O34 O 0.76609 0.76609 0.68391 1.00000
O35 O 0.19238 0.19238 0.97319 1.00000
O36 O 0.84732 0.84732 0.88152 1.00000
O37 O 0.03567 0.57758 0.77636 1.00000
O38 O 0.36573 0.36573 0.88492 1.00000
O39 O 0.19361 0.63179 0.97286 1.00000
O40 O 0.63179 0.19361 0.97286 1.00000
