Navigation

HEAS Data Platform · Materials Science Database

Li4Ce3Pb4

Alexandria ALEX

Alex-ID: agm005707477 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Li4Ce3Pb4
Alex-ID
agm005707477
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.55
ų
Cell a
4.7821
Å
Cell b
7.3629
Å
Cell c
8.9234
Å
α angle
114.37
°
β angle
105.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ce3Pb4
Li
4.00 · 36.4%
Ce
3.00 · 27.3%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4120
eV/atom
Corrected total energy
-44.8225
eV
Raw total energy
-44.8225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
20.8386
Total magnetisation
2.2911
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Li4Ce3Pb4

Computed at

2023-06-29 20:53:17.169641

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: agm005707477).

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 agm005707477
data_agm005707477
_cell_length_a     4.78212
_cell_length_b     7.36291
_cell_length_c     8.92335
_cell_angle_alpha  114.36597
_cell_angle_beta   105.54263
_cell_angle_gamma  90.00000
_cell_volume       273.54578
_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
  Li1 Li 0.32733 0.13959 0.65467 1.00000
  Li2 Li 0.67267 0.48492 0.34533 1.00000
  Li3 Li 0.67267 0.86041 0.34533 1.00000
  Li4 Li 0.32733 0.51508 0.65467 1.00000
  Ce1 Ce 0.12785 0.12785 0.25570 1.00000
  Ce2 Ce 0.87215 0.87215 0.74430 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.21505 0.71505 0.43011 1.00000
  Pb2 Pb 0.78495 0.28495 0.56989 1.00000
  Pb3 Pb 0.50000 0.79348 0.00000 1.00000
  Pb4 Pb 0.50000 0.20652 1.00000 1.00000
Get direct link