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AlIn2(CuO2)3

Alexandria ALEX

Alex-ID: agm016550233 · Space group: C2/m (#12)

Basic Information

Formula
AlIn2(CuO2)3
Alex-ID
agm016550233
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.31
ų
Cell a
5.5401
Å
Cell b
5.5401
Å
Cell c
6.0670
Å
α angle
81.17
°
β angle
81.17
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlIn2(CuO2)3
Al
1.00 · 8.3%
In
2.00 · 16.7%
Cu
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-1.7467
eV/atom
Corrected total energy
-72.4744
eV
Raw total energy
-68.2606
eV

Electronic Structure

Indirect band gap
0.6464
eV
Direct band gap
0.6933
eV
DOS at Fermi level
-0.1856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

AlCuO2 In2O3 Cu CuO

Computed at

2024-11-13 02:14:45.479010

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: agm016550233).

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 agm016550233
data_agm016550233
_cell_length_a     5.54009
_cell_length_b     5.54009
_cell_length_c     6.06699
_cell_angle_alpha  81.16703
_cell_angle_beta   81.16703
_cell_angle_gamma  120.08968
_cell_volume       153.31017
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33326 0.66674 0.00000 1.00000
  In2 In 0.66674 0.33326 0.00000 1.00000
  Cu1 Cu 0.14708 0.85292 0.50000 1.00000
  Cu2 Cu 0.85292 0.14708 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  O1 O 0.23853 0.93979 0.17868 1.00000
  O2 O 0.36073 0.36073 0.82024 1.00000
  O3 O 0.76147 0.06021 0.82132 1.00000
  O4 O 0.93979 0.23853 0.17868 1.00000
  O5 O 0.63927 0.63927 0.17976 1.00000
  O6 O 0.06021 0.76147 0.82132 1.00000
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