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Li3CePb3

Alexandria ALEX

Alex-ID: agm005402147 · Space group: Pm-3n (#223)

Basic Information

Formula
Li3CePb3
Alex-ID
agm005402147
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
388.53
ų
Cell a
7.2969
Å
Cell b
7.2969
Å
Cell c
7.2969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3CePb3
Pb
6.00 · 42.9%
Ce
2.00 · 14.3%
Li
6.00 · 42.9%

Energy & Stability

Energy above hull
0.5278
eV/atom
Formation energy
0.1664
eV/atom
Corrected total energy
-43.2708
eV
Raw total energy
-43.2708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6665
Total magnetisation
3.1840
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Li4Ce3Pb4 Li8Pb3 LiCe2Pb5

Computed at

2022-10-04 17:15:50

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: agm005402147).

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 agm005402147
data_agm005402147
_cell_length_a     7.29693
_cell_length_b     7.29693
_cell_length_c     7.29693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       388.52648
_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
  Pb1 Pb 0.25000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.25000 1.00000
  Pb3 Pb 0.50000 0.75000 0.00000 1.00000
  Pb4 Pb 0.75000 0.00000 0.50000 1.00000
  Pb5 Pb 0.00000 0.50000 0.75000 1.00000
  Pb6 Pb 0.50000 0.25000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.25000 0.50000 1.00000
  Li2 Li 0.00000 0.75000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.75000 1.00000
  Li4 Li 0.75000 0.50000 0.00000 1.00000
  Li5 Li 0.50000 0.00000 0.25000 1.00000
  Li6 Li 0.25000 0.50000 0.00000 1.00000
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