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Ce4BiPb5

Alexandria ALEX

Alex-ID: agm006133607 · Space group: Immm (#71)

Basic Information

Formula
Ce4BiPb5
Alex-ID
agm006133607
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
322.03
ų
Cell a
4.4936
Å
Cell b
8.7729
Å
Cell c
8.7729
Å
α angle
81.74
°
β angle
75.16
°
γ angle
75.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4BiPb5
Ce
4.00 · 40.0%
Bi
1.00 · 10.0%
Pb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.3802
eV/atom
Corrected total energy
-49.9602
eV
Raw total energy
-49.9602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
29.7622
Total magnetisation
3.4287
μB

Additional Information

Prototype ID

AB4C5_484_spg71

Decomposition

Ce5Pb4 CeBi CePb2

Computed at

2023-10-10 22:35:48

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: agm006133607).

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 agm006133607
data_agm006133607
_cell_length_a     4.49364
_cell_length_b     8.77291
_cell_length_c     8.77291
_cell_angle_alpha  81.73506
_cell_angle_beta   75.16072
_cell_angle_gamma  75.16071
_cell_volume       322.03107
_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 0.25000 0.27804 0.72196 1.00000
  Ce2 Ce 0.56461 0.18539 0.18539 1.00000
  Ce3 Ce 0.93539 0.81461 0.81461 1.00000
  Ce4 Ce 0.25000 0.72196 0.27804 1.00000
  Bi1 Bi 0.25000 0.00000 0.00000 1.00000
  Pb1 Pb 0.55268 0.52020 0.87444 1.00000
  Pb2 Pb 0.94732 0.12556 0.47980 1.00000
  Pb3 Pb 0.75000 0.50000 0.50000 1.00000
  Pb4 Pb 0.55268 0.87444 0.52020 1.00000
  Pb5 Pb 0.94732 0.47980 0.12556 1.00000
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