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CaBiO3

Alexandria ALEX

Alex-ID: agm005755422 · Space group: P2_1/m (#11)

Basic Information

Formula
CaBiO3
Alex-ID
agm005755422
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
164.21
ų
Cell a
4.7606
Å
Cell b
4.5404
Å
Cell c
9.0440
Å
α angle
89.96
°
β angle
57.14
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBiO3
Ca
2.00 · 20.0%
Bi
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3261
eV/atom
Formation energy
-1.9580
eV/atom
Corrected total energy
-61.0955
eV
Raw total energy
-56.8818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.4447
Total magnetisation
0.4211
μB

Additional Information

Prototype ID

ABC3_8620_spg11

Decomposition

CaBiO3

Computed at

2023-07-07 22:18:49.373534

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: agm005755422).

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 agm005755422
data_agm005755422
_cell_length_a     4.76059
_cell_length_b     4.54038
_cell_length_c     9.04404
_cell_angle_alpha  89.96315
_cell_angle_beta   57.14315
_cell_angle_gamma  89.95832
_cell_volume       164.21364
_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
  Ca1 Ca 0.73715 0.51291 0.29082 1.00000
  Ca2 Ca 0.36607 0.01291 0.17273 1.00000
  Bi1 Bi 0.94119 0.51335 0.61535 1.00000
  Bi2 Bi 0.16201 0.01264 0.84817 1.00000
  O1 O 0.21012 0.51289 0.30968 1.00000
  O2 O 0.37431 0.76760 0.56539 1.00000
  O3 O 0.37465 0.25949 0.56571 1.00000
  O4 O 0.72858 0.26657 0.89782 1.00000
  O5 O 0.89310 0.01294 0.15386 1.00000
  O6 O 0.72886 0.75848 0.89808 1.00000
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