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LiCa4AgPb2

Alexandria ALEX

Alex-ID: agm044902977 · Space group: R-3m (#166)

Basic Information

Formula
LiCa4AgPb2
Alex-ID
agm044902977
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.04
ų
Cell a
9.3905
Å
Cell b
9.3905
Å
Cell c
9.3905
Å
α angle
33.61
°
β angle
33.61
°
γ angle
33.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa4AgPb2
Li
1.00 · 12.5%
Ca
4.00 · 50.0%
Ag
1.00 · 12.5%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.4720
eV/atom
Corrected total energy
-23.9661
eV
Raw total energy
-23.9661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3077
eV
DOS at Fermi level
0.9154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

Ca3Ag2Pb Li2CaPb Ca2Pb

Computed at

2025-03-05 05:47:14

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: agm044902977).

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 agm044902977
data_agm044902977
_cell_length_a     9.39053
_cell_length_b     9.39053
_cell_length_c     9.39053
_cell_angle_alpha  33.61207
_cell_angle_beta   33.61207
_cell_angle_gamma  33.61207
_cell_volume       226.04374
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.61905 0.61905 0.61905 1.00000
  Ca2 Ca 0.12967 0.12967 0.12967 1.00000
  Ca3 Ca 0.87033 0.87033 0.87033 1.00000
  Ca4 Ca 0.38095 0.38095 0.38095 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.25773 0.25773 0.25773 1.00000
  Pb2 Pb 0.74227 0.74227 0.74227 1.00000
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