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Ce8Bi3Pb4

Alexandria ALEX

Alex-ID: agm003385129 · Space group: C2/m (#12)

Basic Information

Formula
Ce8Bi3Pb4
Alex-ID
agm003385129
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
539.24
ų
Cell a
9.1675
Å
Cell b
9.1303
Å
Cell c
9.1303
Å
α angle
90.03
°
β angle
120.06
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Bi3Pb4
Ce
8.00 · 53.3%
Bi
3.00 · 20.0%
Pb
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
-0.3798
eV/atom
Corrected total energy
-79.6441
eV
Raw total energy
-79.6441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
51.1333
Total magnetisation
0.9258
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Ce5Pb4 CeBi

Computed at

2022-02-12 12:59:54.839229

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: agm003385129).

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 agm003385129
data_agm003385129
_cell_length_a     9.16745
_cell_length_b     9.13031
_cell_length_c     9.13031
_cell_angle_alpha  90.02996
_cell_angle_beta   120.06150
_cell_angle_gamma  120.06150
_cell_volume       539.23854
_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 0.49266 0.24510 0.24510 1.00000
  Ce2 Ce 0.00000 0.75227 0.24773 1.00000
  Ce3 Ce 0.99790 0.24669 0.24669 1.00000
  Ce4 Ce 0.50000 0.75074 0.24926 1.00000
  Ce5 Ce 0.50000 0.24926 0.75074 1.00000
  Ce6 Ce 0.00210 0.75331 0.75331 1.00000
  Ce7 Ce 0.00000 0.24773 0.75227 1.00000
  Ce8 Ce 0.50734 0.75490 0.75490 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Pb4 Pb 0.00000 0.00000 0.50000 1.00000
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