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AlCu3(BiO3)4

Alexandria ALEX

Alex-ID: agm005233237 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
AlCu3(BiO3)4
Alex-ID
agm005233237
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
276.04
ų
Cell a
7.1044
Å
Cell b
7.1044
Å
Cell c
7.1044
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCu3(BiO3)4
Al
1.00 · 5.0%
Cu
3.00 · 15.0%
Bi
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4018
eV/atom
Formation energy
-1.1848
eV/atom
Corrected total energy
-114.9437
eV
Raw total energy
-106.5162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5005
Total magnetisation
0.6396
μB

Additional Information

Prototype ID

AB3C4D12_4_spg204

Decomposition

Cu5O6 Bi4O7 CuO5 Al4Bi2O9

Computed at

2023-05-08 07:01:30.606912

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: agm005233237).

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 agm005233237
data_agm005233237
_cell_length_a     7.10444
_cell_length_b     7.10444
_cell_length_c     7.10444
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       276.03708
_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
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Bi4 Bi 0.00000 0.50000 0.00000 1.00000
  O1 O 0.84250 0.17048 0.32798 1.00000
  O2 O 0.15750 0.82952 0.67202 1.00000
  O3 O 0.84250 0.51451 0.67202 1.00000
  O4 O 0.67202 0.15750 0.82952 1.00000
  O5 O 0.17048 0.32798 0.84250 1.00000
  O6 O 0.48549 0.32798 0.15750 1.00000
  O7 O 0.32798 0.15750 0.48549 1.00000
  O8 O 0.82952 0.67202 0.15750 1.00000
  O9 O 0.15750 0.48549 0.32798 1.00000
  O10 O 0.32798 0.84250 0.17048 1.00000
  O11 O 0.51451 0.67202 0.84250 1.00000
  O12 O 0.67202 0.84250 0.51451 1.00000
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