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Li2Ce(PdPb)2

Alexandria ALEX

Alex-ID: agm024171076 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Ce(PdPb)2
Alex-ID
agm024171076
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
145.89
ų
Cell a
7.8520
Å
Cell b
7.8520
Å
Cell c
7.8520
Å
α angle
35.50
°
β angle
35.50
°
γ angle
35.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ce(PdPb)2
Li
2.00 · 28.6%
Ce
1.00 · 14.3%
Pd
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.5069
eV/atom
Corrected total energy
-31.1120
eV
Raw total energy
-31.1120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
6.8833
Total magnetisation
0.7733
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

CePdPb Li2PdPb

Computed at

2025-04-18 12:11:11

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: agm024171076).

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 agm024171076
data_agm024171076
_cell_length_a     7.85202
_cell_length_b     7.85202
_cell_length_c     7.85202
_cell_angle_alpha  35.50007
_cell_angle_beta   35.50007
_cell_angle_gamma  35.50007
_cell_volume       145.88862
_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 0.14889 0.14889 0.14889 1.00000
  Li2 Li 0.85111 0.85111 0.85111 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.73316 0.73316 0.73316 1.00000
  Pd2 Pd 0.26684 0.26684 0.26684 1.00000
  Pb1 Pb 0.57540 0.57540 0.57540 1.00000
  Pb2 Pb 0.42460 0.42460 0.42460 1.00000
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