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Ce6CoBi5

Alexandria ALEX

Alex-ID: agm003678377 · Space group: C2/m (#12)

Basic Information

Formula
Ce6CoBi5
Alex-ID
agm003678377
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.90
ų
Cell a
7.7466
Å
Cell b
7.7988
Å
Cell c
7.7665
Å
α angle
59.86
°
β angle
80.23
°
γ angle
70.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6CoBi5
Ce
6.00 · 50.0%
Co
1.00 · 8.3%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.5874
eV/atom
Corrected total energy
-69.1802
eV
Raw total energy
-69.1802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
30.0218
Total magnetisation
6.0023
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

CeCo CeBi

Computed at

2022-04-09 21:53:58.827277

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: agm003678377).

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 agm003678377
data_agm003678377
_cell_length_a     7.74658
_cell_length_b     7.79880
_cell_length_c     7.76652
_cell_angle_alpha  59.86240
_cell_angle_beta   80.23067
_cell_angle_gamma  70.24741
_cell_volume       381.90428
_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 0.77561 0.07292 0.29755 1.00000
  Ce2 Ce 0.22439 0.62953 0.29755 1.00000
  Ce3 Ce 0.23875 0.21810 0.00000 1.00000
  Ce4 Ce 0.76125 0.78190 1.00000 1.00000
  Ce5 Ce 0.77561 0.37047 0.70245 1.00000
  Ce6 Ce 0.22439 0.92708 0.70245 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.18330 0.63341 1.00000
  Bi2 Bi 0.00000 0.33645 0.32711 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
  Bi4 Bi 1.00000 0.66355 0.67289 1.00000
  Bi5 Bi 0.50000 0.81670 0.36659 1.00000
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