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Ce5BiPb2C

Alexandria ALEX

Alex-ID: agm005174553 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce5BiPb2C
Alex-ID
agm005174553
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
274.16
ų
Cell a
4.8489
Å
Cell b
4.8489
Å
Cell c
11.6609
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5BiPb2C
Ce
5.00 · 55.6%
Bi
1.00 · 11.1%
Pb
2.00 · 22.2%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.4205
eV/atom
Corrected total energy
-53.9756
eV
Raw total energy
-53.9756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6214
Total magnetisation
4.2131
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

Ce5Pb3C Ce3PbC CeBi

Computed at

2023-01-24 00:12:17.440418

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: agm005174553).

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 agm005174553
data_agm005174553
_cell_length_a     4.84886
_cell_length_b     4.84886
_cell_length_c     11.66090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.16494
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.72427 1.00000
  Ce4 Ce 0.00000 0.00000 0.27573 1.00000
  Ce5 Ce 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.29045 1.00000
  Pb2 Pb 0.50000 0.50000 0.70955 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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