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Ce5PdPb3

Alexandria ALEX

Alex-ID: agm072385342 · Space group: P1 (#1)

Basic Information

Formula
Ce5PdPb3
Alex-ID
agm072385342
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
245.34
ų
Cell a
5.3833
Å
Cell b
5.5287
Å
Cell c
8.9931
Å
α angle
100.03
°
β angle
107.31
°
γ angle
99.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5PdPb3
Ce
5.00 · 55.6%
Pd
1.00 · 11.1%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.3667
eV/atom
Corrected total energy
-49.2876
eV
Raw total energy
-49.2876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
18.6131
Total magnetisation
2.8598
μB

Additional Information

Prototype ID

AB3C5_1194_spg1

Decomposition

Ce2Pb Ce5Pb4 CePd

Computed at

2024-09-24 23:05:45.481923

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: agm072385342).

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 agm072385342
data_agm072385342
_cell_length_a     5.38328
_cell_length_b     5.52870
_cell_length_c     8.99309
_cell_angle_alpha  100.03047
_cell_angle_beta   107.31414
_cell_angle_gamma  99.02832
_cell_volume       245.34094
_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 0.20064 0.53733 0.89421 1.00000
  Ce2 Ce 0.32841 0.44477 0.26876 1.00000
  Ce3 Ce 0.55912 0.57160 0.74287 1.00000
  Ce4 Ce 0.04640 0.05107 0.73697 1.00000
  Ce5 Ce 0.72859 0.80995 0.24712 1.00000
  Pd1 Pd 0.13246 0.93413 0.10491 1.00000
  Pb1 Pb 0.40132 0.00033 0.49236 1.00000
  Pb2 Pb 0.67014 0.19635 0.99828 1.00000
  Pb3 Pb 0.92964 0.45979 0.50292 1.00000
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