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Ce5BiSb4

Alexandria ALEX

Alex-ID: agm062228596 · Space group: C2/m (#12)

Basic Information

Formula
Ce5BiSb4
Alex-ID
agm062228596
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.02
ų
Cell a
7.8367
Å
Cell b
7.8367
Å
Cell c
11.0797
Å
α angle
61.85
°
β angle
118.15
°
γ angle
146.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5BiSb4
Ce
5.00 · 50.0%
Bi
1.00 · 10.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.9907
eV/atom
Corrected total energy
-59.9464
eV
Raw total energy
-59.9464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
29.7842
Total magnetisation
4.3227
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

CeBi CeSb

Computed at

2025-01-29 07:53:40

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: agm062228596).

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 agm062228596
data_agm062228596
_cell_length_a     7.83668
_cell_length_b     7.83668
_cell_length_c     11.07970
_cell_angle_alpha  61.85051
_cell_angle_beta   118.14949
_cell_angle_gamma  146.47626
_cell_volume       327.01710
_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 0.20156 0.79844 0.80395 1.00000
  Ce2 Ce 0.79844 0.20156 0.19605 1.00000
  Ce3 Ce 0.39740 0.60260 0.60203 1.00000
  Ce4 Ce 0.00000 0.00000 0.00000 1.00000
  Ce5 Ce 0.60260 0.39740 0.39797 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.59892 0.40108 0.89900 1.00000
  Sb2 Sb 0.20099 0.79901 0.29879 1.00000
  Sb3 Sb 0.79901 0.20099 0.70121 1.00000
  Sb4 Sb 0.40108 0.59892 0.10100 1.00000
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