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Ca4Ce2Bi3O2

Alexandria ALEX

Alex-ID: agm004489779 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca4Ce2Bi3O2
Alex-ID
agm004489779
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
297.56
ų
Cell a
4.7875
Å
Cell b
4.7875
Å
Cell c
13.4168
Å
α angle
100.28
°
β angle
100.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ce2Bi3O2
Ca
4.00 · 36.4%
Ce
2.00 · 18.2%
Bi
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-1.7074
eV/atom
Corrected total energy
-60.2169
eV
Raw total energy
-58.8123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.7652
Total magnetisation
2.6759
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

CeO CeBi Ca4Bi2O

Computed at

2022-06-18 11:50:38.611930

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: agm004489779).

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 agm004489779
data_agm004489779
_cell_length_a     4.78749
_cell_length_b     4.78749
_cell_length_c     13.41678
_cell_angle_alpha  100.27740
_cell_angle_beta   100.27740
_cell_angle_gamma  90.00000
_cell_volume       297.56336
_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 0.41642 0.91642 0.83284 1.00000
  Ca2 Ca 0.91642 0.41642 0.83284 1.00000
  Ca3 Ca 0.08358 0.58358 0.16716 1.00000
  Ca4 Ca 0.58358 0.08358 0.16716 1.00000
  Ce1 Ce 0.30857 0.30857 0.61714 1.00000
  Ce2 Ce 0.69143 0.69143 0.38286 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.17775 0.17775 0.35549 1.00000
  Bi3 Bi 0.82225 0.82225 0.64451 1.00000
  O1 O 0.39671 0.39671 0.79341 1.00000
  O2 O 0.60329 0.60329 0.20659 1.00000
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