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Ce6Bi5Cl

Alexandria ALEX

Alex-ID: agm006129376 · Space group: C2/m (#12)

Basic Information

Formula
Ce6Bi5Cl
Alex-ID
agm006129376
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.20
ų
Cell a
7.8547
Å
Cell b
7.8547
Å
Cell c
7.8712
Å
α angle
99.60
°
β angle
99.60
°
γ angle
119.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Bi5Cl
Bi
5.00 · 41.7%
Ce
6.00 · 50.0%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.9250
eV/atom
Corrected total energy
-67.3615
eV
Raw total energy
-67.3615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
42.4117
Total magnetisation
6.4215
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Ce2Cl5 Ce5Bi3Cl CeBi

Computed at

2023-08-24 21:27:13.375505

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: agm006129376).

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 agm006129376
data_agm006129376
_cell_length_a     7.85473
_cell_length_b     7.85473
_cell_length_c     7.87120
_cell_angle_alpha  99.59910
_cell_angle_beta   99.59910
_cell_angle_gamma  119.63694
_cell_volume       398.20121
_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
  Bi1 Bi 0.82898 0.17102 0.50000 1.00000
  Bi2 Bi 0.66545 0.33455 0.00000 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Bi4 Bi 0.33455 0.66545 1.00000 1.00000
  Bi5 Bi 0.17102 0.82898 0.50000 1.00000
  Ce1 Ce 0.40711 0.08097 0.24446 1.00000
  Ce2 Ce 0.91903 0.59289 0.75554 1.00000
  Ce3 Ce 0.24302 0.24302 0.74871 1.00000
  Ce4 Ce 0.75698 0.75698 0.25129 1.00000
  Ce5 Ce 0.08097 0.40711 0.24446 1.00000
  Ce6 Ce 0.59289 0.91903 0.75554 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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