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Ce2Bi3Pb

Alexandria ALEX

Alex-ID: agm005891082 · Space group: P-4m2 (#115)

Basic Information

Formula
Ce2Bi3Pb
Alex-ID
agm005891082
Elements
3
Sites
6
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
187.27
ų
Cell a
4.5737
Å
Cell b
4.5737
Å
Cell c
8.9524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Bi3Pb
Ce
2.00 · 33.3%
Bi
3.00 · 50.0%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.5321
eV/atom
Corrected total energy
-30.4117
eV
Raw total energy
-30.4117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4992
Total magnetisation
0.5922
μB

Additional Information

Prototype ID

AB2C3_129_spg115

Decomposition

CeBi2 CePb3 CeBi

Computed at

2023-08-16 21:47:45.751999

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: agm005891082).

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 agm005891082
data_agm005891082
_cell_length_a     4.57370
_cell_length_b     4.57370
_cell_length_c     8.95238
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       187.27245
_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 0.50000 1.00000 0.70450 1.00000
  Ce2 Ce 1.00000 0.50000 0.29550 1.00000
  Bi1 Bi 0.50000 0.00000 0.34104 1.00000
  Bi2 Bi 0.00000 0.50000 0.65896 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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