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La(Ce3Pb4)2

Alexandria ALEX

Alex-ID: agm072307293 · Space group: R-3 (#148)

Basic Information

Formula
La(Ce3Pb4)2
Alex-ID
agm072307293
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
499.63
ų
Cell a
8.4402
Å
Cell b
8.4402
Å
Cell c
8.4402
Å
α angle
68.28
°
β angle
68.28
°
γ angle
68.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Ce3Pb4)2
La
1.00 · 6.7%
Ce
6.00 · 40.0%
Pb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
-0.2597
eV/atom
Corrected total energy
-74.0932
eV
Raw total energy
-74.0931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.4111
Total magnetisation
6.9189
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

CePb2 Ce5Pb4 LaPb

Computed at

2024-10-06 16:30:09.203029

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: agm072307293).

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 agm072307293
data_agm072307293
_cell_length_a     8.44022
_cell_length_b     8.44022
_cell_length_c     8.44022
_cell_angle_alpha  68.28081
_cell_angle_beta   68.28081
_cell_angle_gamma  68.28081
_cell_volume       499.63236
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.85469 0.59043 0.32861 1.00000
  Ce2 Ce 0.59043 0.32861 0.85469 1.00000
  Ce3 Ce 0.32861 0.85469 0.59043 1.00000
  Ce4 Ce 0.14531 0.40957 0.67139 1.00000
  Ce5 Ce 0.40957 0.67139 0.14531 1.00000
  Ce6 Ce 0.67139 0.14531 0.40957 1.00000
  Pb1 Pb 0.70124 0.70124 0.70124 1.00000
  Pb2 Pb 0.29876 0.29876 0.29876 1.00000
  Pb3 Pb 0.17686 0.57954 0.95122 1.00000
  Pb4 Pb 0.57954 0.95122 0.17686 1.00000
  Pb5 Pb 0.95122 0.17686 0.57954 1.00000
  Pb6 Pb 0.82314 0.42046 0.04878 1.00000
  Pb7 Pb 0.42046 0.04878 0.82314 1.00000
  Pb8 Pb 0.04878 0.82314 0.42046 1.00000
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