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HEAS Data Platform · Materials Science Database

Cd5(BiO4)3

Alexandria ALEX

Alex-ID: agm001817786 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Cd5(BiO4)3
Alex-ID
agm001817786
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,183.95
ų
Cell a
11.5430
Å
Cell b
11.5430
Å
Cell c
11.5430
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5(BiO4)3
Bi
12.00 · 15.0%
Cd
20.00 · 25.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2236
eV/atom
Formation energy
-1.1810
eV/atom
Corrected total energy
-397.5136
eV
Raw total energy
-363.8037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
41.3980
Total magnetisation
-0.0686
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Bi4O7 Cd7(BiO6)2 Cd4Bi2O9

Computed at

2021-07-24 10:47:35.604348

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: agm001817786).

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 agm001817786
data_agm001817786
_cell_length_a     11.54298
_cell_length_b     11.54298
_cell_length_c     11.54298
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1183.94606
_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
  Cd1 Cd 0.12500 0.37500 0.25000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  Cd4 Cd 0.37500 0.25000 0.12500 1.00000
  Cd5 Cd 0.50000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.50000 0.00000 1.00000
  Cd7 Cd 0.12500 0.75000 0.37500 1.00000
  Cd8 Cd 0.75000 0.12500 0.87500 1.00000
  Cd9 Cd 0.75000 0.62500 0.37500 1.00000
  Cd10 Cd 0.37500 0.12500 0.75000 1.00000
  Cd11 Cd 0.62500 0.87500 0.25000 1.00000
  Cd12 Cd 0.50000 0.50000 0.50000 1.00000
  Cd13 Cd 0.50000 0.00000 0.00000 1.00000
  Cd14 Cd 0.00000 0.00000 0.50000 1.00000
  Cd15 Cd 0.25000 0.37500 0.62500 1.00000
  Cd16 Cd 0.25000 0.87500 0.12500 1.00000
  Cd17 Cd 0.00000 0.50000 0.50000 1.00000
  Cd18 Cd 0.87500 0.25000 0.62500 1.00000
  Cd19 Cd 0.62500 0.75000 0.87500 1.00000
  Cd20 Cd 0.87500 0.62500 0.75000 1.00000
  O1 O 0.72460 0.14084 0.05502 1.00000
  O2 O 0.33042 0.55502 0.41418 1.00000
  O3 O 0.94498 0.35916 0.27540 1.00000
  O4 O 0.55502 0.22460 0.14084 1.00000
  O5 O 0.58376 0.72460 0.66958 1.00000
  O6 O 0.94498 0.58582 0.16958 1.00000
  O7 O 0.33042 0.77540 0.41624 1.00000
  O8 O 0.08582 0.91624 0.14084 1.00000
  O9 O 0.58582 0.94498 0.66958 1.00000
  O10 O 0.72460 0.58376 0.16958 1.00000
  O11 O 0.77540 0.44498 0.35916 1.00000
  O12 O 0.83042 0.91418 0.05502 1.00000
  O13 O 0.14084 0.72460 0.55502 1.00000
  O14 O 0.35916 0.41418 0.08376 1.00000
  O15 O 0.08376 0.91418 0.35916 1.00000
  O16 O 0.41624 0.14084 0.58582 1.00000
  O17 O 0.08376 0.16958 0.22460 1.00000
  O18 O 0.44498 0.66958 0.08582 1.00000
  O19 O 0.83042 0.91624 0.27540 1.00000
  O20 O 0.14084 0.41624 0.08582 1.00000
  O21 O 0.35916 0.94498 0.77540 1.00000
  O22 O 0.58582 0.64084 0.41624 1.00000
  O23 O 0.91418 0.83042 0.55502 1.00000
  O24 O 0.77540 0.33042 0.91624 1.00000
  O25 O 0.41418 0.35916 0.58376 1.00000
  O26 O 0.08582 0.16958 0.44498 1.00000
  O27 O 0.22460 0.66958 0.08376 1.00000
  O28 O 0.16958 0.08376 0.72460 1.00000
  O29 O 0.64084 0.05502 0.22460 1.00000
  O30 O 0.85916 0.58376 0.91418 1.00000
  O31 O 0.55502 0.33042 0.91418 1.00000
  O32 O 0.58376 0.85916 0.41418 1.00000
  O33 O 0.91624 0.83042 0.77540 1.00000
  O34 O 0.91624 0.08582 0.64084 1.00000
  O35 O 0.85916 0.27540 0.44498 1.00000
  O36 O 0.16958 0.08582 0.94498 1.00000
  O37 O 0.64084 0.58582 0.91624 1.00000
  O38 O 0.41418 0.05502 0.33042 1.00000
  O39 O 0.27540 0.41624 0.83042 1.00000
  O40 O 0.22460 0.55502 0.64084 1.00000
  O41 O 0.91418 0.08376 0.85916 1.00000
  O42 O 0.66958 0.22460 0.58376 1.00000
  O43 O 0.44498 0.77540 0.85916 1.00000
  O44 O 0.05502 0.41418 0.83042 1.00000
  O45 O 0.41624 0.27540 0.33042 1.00000
  O46 O 0.05502 0.64084 0.72460 1.00000
  O47 O 0.66958 0.44498 0.58582 1.00000
  O48 O 0.27540 0.85916 0.94498 1.00000
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