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Li2Ca2CePb2

Alexandria ALEX

Alex-ID: agm004553333 · Space group: R-3m (#166)

Basic Information

Formula
Li2Ca2CePb2
Alex-ID
agm004553333
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.67
ų
Cell a
4.9413
Å
Cell b
4.9413
Å
Cell c
9.8193
Å
α angle
75.43
°
β angle
75.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca2CePb2
Li
2.00 · 28.6%
Ca
2.00 · 28.6%
Ce
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.3537
eV/atom
Corrected total energy
-23.6584
eV
Raw total energy
-23.6584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
8.6446
Total magnetisation
1.8719
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Li2CaCePb2 Li2CaPb Ce3Pb Ca2Pb

Computed at

2022-06-22 05:35:48.266535

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: agm004553333).

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 agm004553333
data_agm004553333
_cell_length_a     4.94125
_cell_length_b     4.94125
_cell_length_c     9.81934
_cell_angle_alpha  75.42730
_cell_angle_beta   75.42730
_cell_angle_gamma  60.00000
_cell_volume       198.67236
_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 0.59602 0.59602 0.21195 1.00000
  Li2 Li 0.40398 0.40398 0.78805 1.00000
  Ca1 Ca 0.12922 0.12922 0.61234 1.00000
  Ca2 Ca 0.87078 0.87078 0.38766 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.73634 0.73634 0.79099 1.00000
  Pb2 Pb 0.26366 0.26366 0.20901 1.00000
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