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Ce4Bi3O2

Alexandria ALEX

Alex-ID: agm005652289 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Bi3O2
Alex-ID
agm005652289
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.12
ų
Cell a
4.1852
Å
Cell b
8.9432
Å
Cell c
7.6927
Å
α angle
118.81
°
β angle
90.00
°
γ angle
103.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Bi3O2
Ce
4.00 · 44.4%
Bi
3.00 · 33.3%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1148
eV/atom
Formation energy
-1.8317
eV/atom
Corrected total energy
-61.7802
eV
Raw total energy
-60.3756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
21.8545
Total magnetisation
2.9712
μB

Additional Information

Prototype ID

A2B3C4_39_spg12

Decomposition

Ce2BiO2 CeBi

Computed at

2023-06-27 21:30:12.788077

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: agm005652289).

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 agm005652289
data_agm005652289
_cell_length_a     4.18520
_cell_length_b     8.94316
_cell_length_c     7.69266
_cell_angle_alpha  118.81193
_cell_angle_beta   90.00000
_cell_angle_gamma  103.53203
_cell_volume       243.12213
_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
  Ce1 Ce 0.78312 0.56624 0.72583 1.00000
  Ce2 Ce 0.21688 0.43376 0.27417 1.00000
  Ce3 Ce 0.54193 0.08387 0.34336 1.00000
  Ce4 Ce 0.45807 0.91613 0.65664 1.00000
  Bi1 Bi 0.86726 0.73452 0.26303 1.00000
  Bi2 Bi 0.13274 0.26548 0.73697 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.68341 0.36683 0.38088 1.00000
  O2 O 0.31659 0.63317 0.61912 1.00000
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