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HEAS Data Platform · Materials Science Database

Cd12Bi3O5

Alexandria ALEX

Alex-ID: agm001817787 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Cd12Bi3O5
Alex-ID
agm001817787
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,818.42
ų
Cell a
13.3180
Å
Cell b
13.3180
Å
Cell c
13.3180
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd12Bi3O5
Bi
12.00 · 15.0%
O
20.00 · 25.0%
Cd
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1811
eV/atom
Formation energy
-0.5046
eV/atom
Corrected total energy
-230.4361
eV
Raw total energy
-216.3903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Cd Bi2O3 CdO

Computed at

2021-07-24 16:08:05.673195

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: agm001817787).

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 agm001817787
data_agm001817787
_cell_length_a     13.31799
_cell_length_b     13.31799
_cell_length_c     13.31799
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1818.42156
_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
  Bi1 Bi 0.75000 0.37500 0.12500 1.00000
  Bi2 Bi 0.87500 0.75000 0.12500 1.00000
  Bi3 Bi 0.37500 0.75000 0.62500 1.00000
  Bi4 Bi 0.25000 0.12500 0.37500 1.00000
  Bi5 Bi 0.87500 0.12500 0.25000 1.00000
  Bi6 Bi 0.37500 0.62500 0.25000 1.00000
  Bi7 Bi 0.62500 0.37500 0.75000 1.00000
  Bi8 Bi 0.12500 0.87500 0.75000 1.00000
  Bi9 Bi 0.75000 0.87500 0.62500 1.00000
  Bi10 Bi 0.62500 0.25000 0.37500 1.00000
  Bi11 Bi 0.12500 0.25000 0.87500 1.00000
  Bi12 Bi 0.25000 0.62500 0.87500 1.00000
  O1 O 0.12500 0.37500 0.25000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.37500 0.25000 0.12500 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.12500 0.75000 0.37500 1.00000
  O8 O 0.75000 0.12500 0.87500 1.00000
  O9 O 0.75000 0.62500 0.37500 1.00000
  O10 O 0.37500 0.12500 0.75000 1.00000
  O11 O 0.62500 0.87500 0.25000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.25000 0.37500 0.62500 1.00000
  O16 O 0.25000 0.87500 0.12500 1.00000
  O17 O 0.00000 0.50000 0.50000 1.00000
  O18 O 0.87500 0.25000 0.62500 1.00000
  O19 O 0.62500 0.75000 0.87500 1.00000
  O20 O 0.87500 0.62500 0.75000 1.00000
  Cd1 Cd 0.69828 0.10215 0.01355 1.00000
  Cd2 Cd 0.31527 0.51355 0.41140 1.00000
  Cd3 Cd 0.98645 0.39785 0.30172 1.00000
  Cd4 Cd 0.51355 0.19828 0.10215 1.00000
  Cd5 Cd 0.59612 0.69828 0.68473 1.00000
  Cd6 Cd 0.98645 0.58860 0.18473 1.00000
  Cd7 Cd 0.31527 0.80172 0.40388 1.00000
  Cd8 Cd 0.08860 0.90388 0.10215 1.00000
  Cd9 Cd 0.58860 0.98645 0.68473 1.00000
  Cd10 Cd 0.69828 0.59612 0.18473 1.00000
  Cd11 Cd 0.80172 0.48645 0.39785 1.00000
  Cd12 Cd 0.81527 0.91140 0.01355 1.00000
  Cd13 Cd 0.10215 0.69828 0.51355 1.00000
  Cd14 Cd 0.39785 0.41140 0.09612 1.00000
  Cd15 Cd 0.09612 0.91140 0.39785 1.00000
  Cd16 Cd 0.40388 0.10215 0.58860 1.00000
  Cd17 Cd 0.09612 0.18473 0.19828 1.00000
  Cd18 Cd 0.48645 0.68473 0.08860 1.00000
  Cd19 Cd 0.81527 0.90388 0.30172 1.00000
  Cd20 Cd 0.10215 0.40388 0.08860 1.00000
  Cd21 Cd 0.39785 0.98645 0.80172 1.00000
  Cd22 Cd 0.58860 0.60215 0.40388 1.00000
  Cd23 Cd 0.91140 0.81527 0.51355 1.00000
  Cd24 Cd 0.80172 0.31527 0.90388 1.00000
  Cd25 Cd 0.41140 0.39785 0.59612 1.00000
  Cd26 Cd 0.08860 0.18473 0.48645 1.00000
  Cd27 Cd 0.19828 0.68473 0.09612 1.00000
  Cd28 Cd 0.18473 0.09612 0.69828 1.00000
  Cd29 Cd 0.60215 0.01355 0.19828 1.00000
  Cd30 Cd 0.89785 0.59612 0.91140 1.00000
  Cd31 Cd 0.51355 0.31527 0.91140 1.00000
  Cd32 Cd 0.59612 0.89785 0.41140 1.00000
  Cd33 Cd 0.90388 0.81527 0.80172 1.00000
  Cd34 Cd 0.90388 0.08860 0.60215 1.00000
  Cd35 Cd 0.89785 0.30172 0.48645 1.00000
  Cd36 Cd 0.18473 0.08860 0.98645 1.00000
  Cd37 Cd 0.60215 0.58860 0.90388 1.00000
  Cd38 Cd 0.41140 0.01355 0.31527 1.00000
  Cd39 Cd 0.30172 0.40388 0.81527 1.00000
  Cd40 Cd 0.19828 0.51355 0.60215 1.00000
  Cd41 Cd 0.91140 0.09612 0.89785 1.00000
  Cd42 Cd 0.68473 0.19828 0.59612 1.00000
  Cd43 Cd 0.48645 0.80172 0.89785 1.00000
  Cd44 Cd 0.01355 0.41140 0.81527 1.00000
  Cd45 Cd 0.40388 0.30172 0.31527 1.00000
  Cd46 Cd 0.01355 0.60215 0.69828 1.00000
  Cd47 Cd 0.68473 0.48645 0.58860 1.00000
  Cd48 Cd 0.30172 0.89785 0.98645 1.00000
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