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Ce5Bi4Te

Alexandria ALEX

Alex-ID: agm056965254 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Bi4Te
Alex-ID
agm056965254
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.67
ų
Cell a
7.9716
Å
Cell b
7.9716
Å
Cell c
11.2263
Å
α angle
61.74
°
β angle
118.26
°
γ angle
146.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Bi4Te
Ce
5.00 · 50.0%
Bi
4.00 · 40.0%
Te
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.9093
eV/atom
Corrected total energy
-57.4276
eV
Raw total energy
-57.4276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
35.3080
Total magnetisation
5.0758
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Ce5Bi4Te

Computed at

2024-12-10 09:52:45

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: agm056965254).

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 agm056965254
data_agm056965254
_cell_length_a     7.97162
_cell_length_b     7.97162
_cell_length_c     11.22628
_cell_angle_alpha  61.73661
_cell_angle_beta   118.26339
_cell_angle_gamma  146.67937
_cell_volume       340.66730
_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 0.19936 0.80064 0.79813 1.00000
  Ce2 Ce 0.80064 0.19936 0.20187 1.00000
  Ce3 Ce 0.40109 0.59891 0.59909 1.00000
  Ce4 Ce 0.00000 0.00000 0.00000 1.00000
  Ce5 Ce 0.59891 0.40109 0.40091 1.00000
  Bi1 Bi 0.60018 0.39982 0.89969 1.00000
  Bi2 Bi 0.19983 0.80017 0.30098 1.00000
  Bi3 Bi 0.80017 0.19983 0.69902 1.00000
  Bi4 Bi 0.39982 0.60018 0.10031 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
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