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Ce8BiPb5

Alexandria ALEX

Alex-ID: agm027861048 · Space group: I-4 (#82)

Basic Information

Formula
Ce8BiPb5
Alex-ID
agm027861048
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
448.00
ų
Cell a
8.3490
Å
Cell b
8.3490
Å
Cell c
8.3490
Å
α angle
109.45
°
β angle
109.45
°
γ angle
109.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8BiPb5
Ce
8.00 · 57.1%
Bi
1.00 · 7.1%
Pb
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.4227
eV/atom
Corrected total energy
-75.8116
eV
Raw total energy
-75.8116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
54.6092
Total magnetisation
9.1277
μB

Additional Information

Prototype ID

AB5C8_131_spg5

Decomposition

Ce5Bi3Pb Ce2Pb Ce5Pb4

Computed at

2024-12-21 21:21:54

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: agm027861048).

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 agm027861048
data_agm027861048
_cell_length_a     8.34897
_cell_length_b     8.34897
_cell_length_c     8.34897
_cell_angle_alpha  109.45400
_cell_angle_beta   109.45400
_cell_angle_gamma  109.50566
_cell_volume       447.99880
_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 0.87393 0.27376 0.25004 1.00000
  Ce2 Ce 0.72624 0.97628 0.60016 1.00000
  Ce3 Ce 0.52166 0.62402 0.74995 1.00000
  Ce4 Ce 0.37598 0.12593 0.89765 1.00000
  Ce5 Ce 0.22829 0.47834 0.10235 1.00000
  Ce6 Ce 0.37612 0.12607 0.39984 1.00000
  Ce7 Ce 0.02372 0.62388 0.74996 1.00000
  Ce8 Ce 0.87407 0.77171 0.25005 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.75110 0.37496 0.87520 1.00000
  Pb2 Pb 0.62504 0.50023 0.37614 1.00000
  Pb3 Pb 0.49977 0.87590 0.12480 1.00000
  Pb4 Pb 0.25000 0.75000 0.50000 1.00000
  Pb5 Pb 0.12410 0.24890 0.62386 1.00000
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