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Ce3Bi2Sb

Alexandria ALEX

Alex-ID: agm040523866 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce3Bi2Sb
Alex-ID
agm040523866
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.51
ų
Cell a
10.2197
Å
Cell b
10.2197
Å
Cell c
10.2197
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Bi2Sb
Ce
3.00 · 50.0%
Bi
2.00 · 33.3%
Sb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.8714
eV/atom
Corrected total energy
-34.9143
eV
Raw total energy
-34.9143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.8606
Total magnetisation
2.6950
μB

Additional Information

Prototype ID

AB2C3_648_spg12

Decomposition

CeBi CeSb

Computed at

2025-01-03 11:23:17

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: agm040523866).

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 agm040523866
data_agm040523866
_cell_length_a     10.21968
_cell_length_b     10.21968
_cell_length_c     10.21968
_cell_angle_alpha  154.15854
_cell_angle_beta   154.15854
_cell_angle_gamma  36.86921
_cell_volume       202.51071
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.33567 0.33567 0.00000 1.00000
  Ce3 Ce 0.66433 0.66433 1.00000 1.00000
  Bi1 Bi 0.16739 0.16739 0.00000 1.00000
  Bi2 Bi 0.83261 0.83261 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
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