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Ca3BiO

Alexandria ALEX

Alex-ID: agm003716628 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca3BiO
Alex-ID
agm003716628
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.27
ų
Cell a
4.4228
Å
Cell b
8.3602
Å
Cell c
8.0273
Å
α angle
82.04
°
β angle
90.00
°
γ angle
105.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3BiO
Ca
6.00 · 60.0%
Bi
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2417
eV/atom
Formation energy
-1.5457
eV/atom
Corrected total energy
-45.1476
eV
Raw total energy
-43.7430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.3683
Total magnetisation
0.7925
μB

Additional Information

Prototype ID

ABC3_5261_spg12

Decomposition

Ca4Bi2O Ca CaO

Computed at

2022-04-16 11:39:42.401153

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: agm003716628).

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 agm003716628
data_agm003716628
_cell_length_a     4.42277
_cell_length_b     8.36021
_cell_length_c     8.02729
_cell_angle_alpha  82.03601
_cell_angle_beta   90.00000
_cell_angle_gamma  105.33801
_cell_volume       283.27018
_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 0.04992 0.09984 0.15675 1.00000
  Ca2 Ca 0.95008 0.90016 0.84325 1.00000
  Ca3 Ca 0.66909 0.33819 0.87821 1.00000
  Ca4 Ca 0.33091 0.66181 0.12179 1.00000
  Ca5 Ca 0.86298 0.72596 0.43251 1.00000
  Ca6 Ca 0.13702 0.27404 0.56749 1.00000
  Bi1 Bi 0.31830 0.63660 0.72336 1.00000
  Bi2 Bi 0.68170 0.36340 0.27664 1.00000
  O1 O 0.08891 0.17782 0.85971 1.00000
  O2 O 0.91109 0.82218 0.14029 1.00000
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