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Ce12Bi5C2

Alexandria ALEX

Alex-ID: agm003370706 · Space group: C2/m (#12)

Basic Information

Formula
Ce12Bi5C2
Alex-ID
agm003370706
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
602.93
ų
Cell a
7.0852
Å
Cell b
9.8967
Å
Cell c
9.4561
Å
α angle
102.25
°
β angle
90.00
°
γ angle
110.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce12Bi5C2
Ce
12.00 · 63.2%
Bi
5.00 · 26.3%
C
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2416
eV/atom
Formation energy
-0.2791
eV/atom
Corrected total energy
-114.3611
eV
Raw total energy
-114.3611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
53.4307
Total magnetisation
9.8131
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Ce5Bi3C Ce3BiC Ce

Computed at

2022-02-06 18:38:20.564177

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: agm003370706).

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 agm003370706
data_agm003370706
_cell_length_a     7.08516
_cell_length_b     9.89673
_cell_length_c     9.45613
_cell_angle_alpha  102.25092
_cell_angle_beta   90.00000
_cell_angle_gamma  110.97463
_cell_volume       602.92837
_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 0.99821 0.99641 0.17044 1.00000
  Ce2 Ce 0.05908 0.71898 0.92873 1.00000
  Ce3 Ce 0.65990 0.71898 0.92873 1.00000
  Ce4 Ce 0.03318 0.67987 0.40601 1.00000
  Ce5 Ce 0.64670 0.67987 0.40601 1.00000
  Ce6 Ce 0.50477 0.00954 0.81518 1.00000
  Ce7 Ce 0.49523 0.99046 0.18482 1.00000
  Ce8 Ce 0.96682 0.32013 0.59399 1.00000
  Ce9 Ce 0.35330 0.32013 0.59399 1.00000
  Ce10 Ce 0.94092 0.28102 0.07127 1.00000
  Ce11 Ce 0.34010 0.28102 0.07127 1.00000
  Ce12 Ce 0.00179 0.00359 0.82956 1.00000
  Bi1 Bi 0.32570 0.65141 0.65619 1.00000
  Bi2 Bi 0.31043 0.62086 0.14788 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.68957 0.37914 0.85212 1.00000
  Bi5 Bi 0.67430 0.34859 0.34381 1.00000
  C1 C 0.73567 0.00000 0.00000 1.00000
  C2 C 0.26433 1.00000 1.00000 1.00000
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