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Ce8Bi6Te

Alexandria ALEX

Alex-ID: agm072863537 · Space group: R-3 (#148)

Basic Information

Formula
Ce8Bi6Te
Alex-ID
agm072863537
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
524.12
ų
Cell a
8.5538
Å
Cell b
8.5538
Å
Cell c
8.5538
Å
α angle
68.76
°
β angle
68.76
°
γ angle
68.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Bi6Te
Ce
8.00 · 53.3%
Bi
6.00 · 40.0%
Te
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.7223
eV/atom
Corrected total energy
-84.7327
eV
Raw total energy
-84.7327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
56.6958
Total magnetisation
11.2391
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Ce4Bi3 Ce4Bi3Te

Computed at

2024-10-08 10:09:20.266078

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: agm072863537).

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 agm072863537
data_agm072863537
_cell_length_a     8.55377
_cell_length_b     8.55377
_cell_length_c     8.55377
_cell_angle_alpha  68.75814
_cell_angle_beta   68.75814
_cell_angle_gamma  68.75814
_cell_volume       524.12021
_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 0.33322 0.33322 0.33322 1.00000
  Ce2 Ce 0.66678 0.66678 0.66678 1.00000
  Ce3 Ce 0.80665 0.09123 0.35999 1.00000
  Ce4 Ce 0.35999 0.80665 0.09123 1.00000
  Ce5 Ce 0.09123 0.35999 0.80665 1.00000
  Ce6 Ce 0.19335 0.90877 0.64001 1.00000
  Ce7 Ce 0.64001 0.19335 0.90877 1.00000
  Ce8 Ce 0.90877 0.64001 0.19335 1.00000
  Bi1 Bi 0.07642 0.70156 0.46407 1.00000
  Bi2 Bi 0.46407 0.07642 0.70156 1.00000
  Bi3 Bi 0.70156 0.46407 0.07642 1.00000
  Bi4 Bi 0.92358 0.29844 0.53593 1.00000
  Bi5 Bi 0.53593 0.92358 0.29844 1.00000
  Bi6 Bi 0.29844 0.53593 0.92358 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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