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Al(CuO2)2

Alexandria ALEX

Alex-ID: agm005249108 · Space group: I4_1/a (#88)

Basic Information

Formula
Al(CuO2)2
Alex-ID
agm005249108
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
133.25
ų
Cell a
6.1352
Å
Cell b
6.1352
Å
Cell c
6.1352
Å
α angle
129.73
°
β angle
129.73
°
γ angle
73.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(CuO2)2
Al
2.00 · 14.3%
Cu
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
-1.6013
eV/atom
Corrected total energy
-86.2147
eV
Raw total energy
-80.5964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.2842
Total magnetisation
-0.5583
μB

Additional Information

Prototype ID

AB2C4_124_spg88

Decomposition

Cu5O6 CuO5 Al2O3

Computed at

2023-05-06 18:18:37.236619

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: agm005249108).

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 agm005249108
data_agm005249108
_cell_length_a     6.13523
_cell_length_b     6.13523
_cell_length_c     6.13523
_cell_angle_alpha  129.72724
_cell_angle_beta   129.72724
_cell_angle_gamma  73.84319
_cell_volume       133.24921
_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 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.87500 0.62500 0.25000 1.00000
  Cu2 Cu 0.37500 0.62500 0.75000 1.00000
  Cu3 Cu 0.37500 0.62500 0.25000 1.00000
  Cu4 Cu 0.37500 0.12500 0.75000 1.00000
  O1 O 0.40240 0.02872 0.00989 1.00000
  O2 O 0.01883 0.39251 0.99011 1.00000
  O3 O 0.34760 0.22128 0.49011 1.00000
  O4 O 0.73117 0.85749 0.50989 1.00000
  O5 O 0.77872 0.26883 0.12632 1.00000
  O6 O 0.14251 0.65240 0.87368 1.00000
  O7 O 0.60749 0.59760 0.62632 1.00000
  O8 O 0.97128 0.98117 0.37368 1.00000
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