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Ce3Bi3C

Alexandria ALEX

Alex-ID: agm003545210 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Bi3C
Alex-ID
agm003545210
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.36
ų
Cell a
7.0492
Å
Cell b
7.0492
Å
Cell c
8.6684
Å
α angle
97.30
°
β angle
97.30
°
γ angle
107.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Bi3C
Ce
6.00 · 42.9%
Bi
6.00 · 42.9%
C
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1856
eV/atom
Formation energy
-0.4918
eV/atom
Corrected total energy
-84.2227
eV
Raw total energy
-84.2227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7838
Total magnetisation
2.3136
μB

Additional Information

Prototype ID

AB3C3_325_spg12

Decomposition

CeBi C

Computed at

2022-03-23 10:29:47.501947

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: agm003545210).

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 agm003545210
data_agm003545210
_cell_length_a     7.04922
_cell_length_b     7.04922
_cell_length_c     8.66841
_cell_angle_alpha  97.30138
_cell_angle_beta   97.30138
_cell_angle_gamma  107.02244
_cell_volume       402.35992
_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 0.86125 0.86125 0.12622 1.00000
  Ce2 Ce 0.89339 0.56285 0.73261 1.00000
  Ce3 Ce 0.56285 0.89339 0.73261 1.00000
  Ce4 Ce 0.10661 0.43715 0.26739 1.00000
  Ce5 Ce 0.43715 0.10661 0.26739 1.00000
  Ce6 Ce 0.13875 0.13875 0.87378 1.00000
  Bi1 Bi 0.62498 0.62498 0.40021 1.00000
  Bi2 Bi 0.14870 0.85130 0.50000 1.00000
  Bi3 Bi 0.85130 0.14870 0.50000 1.00000
  Bi4 Bi 0.30050 0.69950 0.00000 1.00000
  Bi5 Bi 0.69950 0.30050 0.00000 1.00000
  Bi6 Bi 0.37502 0.37502 0.59979 1.00000
  C1 C 0.85092 0.85092 0.85519 1.00000
  C2 C 0.14908 0.14908 0.14481 1.00000
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