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Ce8PPb6

Alexandria ALEX

Alex-ID: agm073003262 · Space group: R-3 (#148)

Basic Information

Formula
Ce8PPb6
Alex-ID
agm073003262
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
492.10
ų
Cell a
8.3341
Å
Cell b
8.3341
Å
Cell c
8.3341
Å
α angle
69.71
°
β angle
69.71
°
γ angle
69.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8PPb6
Ce
8.00 · 53.3%
P
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
-0.4234
eV/atom
Corrected total energy
-81.4812
eV
Raw total energy
-81.4812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.0421
Total magnetisation
6.3763
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

Ce5PPb3 Ce5Pb4 CePb2

Computed at

2024-10-07 04:38:31.037381

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: agm073003262).

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 agm073003262
data_agm073003262
_cell_length_a     8.33412
_cell_length_b     8.33412
_cell_length_c     8.33412
_cell_angle_alpha  69.71152
_cell_angle_beta   69.71152
_cell_angle_gamma  69.71152
_cell_volume       492.09863
_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 0.32967 0.32967 0.32967 1.00000
  Ce2 Ce 0.67033 0.67033 0.67033 1.00000
  Ce3 Ce 0.83687 0.08920 0.33149 1.00000
  Ce4 Ce 0.33149 0.83687 0.08920 1.00000
  Ce5 Ce 0.08920 0.33149 0.83687 1.00000
  Ce6 Ce 0.16313 0.91080 0.66851 1.00000
  Ce7 Ce 0.66851 0.16313 0.91080 1.00000
  Ce8 Ce 0.91080 0.66851 0.16313 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.08337 0.68406 0.47235 1.00000
  Pb2 Pb 0.47235 0.08337 0.68406 1.00000
  Pb3 Pb 0.68406 0.47235 0.08337 1.00000
  Pb4 Pb 0.91663 0.31594 0.52765 1.00000
  Pb5 Pb 0.52765 0.91663 0.31594 1.00000
  Pb6 Pb 0.31594 0.52765 0.91663 1.00000
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