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LiGaPb

Alexandria ALEX

Alex-ID: agm005686439 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
LiGaPb
Alex-ID
agm005686439
Elements
3
Sites
6
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
147.20
ų
Cell a
4.4922
Å
Cell b
4.4929
Å
Cell c
8.4197
Å
α angle
90.22
°
β angle
90.13
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGaPb
Li
2.00 · 33.3%
Ga
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-0.0652
eV/atom
Corrected total energy
-17.6942
eV
Raw total energy
-17.6942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
1.5153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3616_spg156

Decomposition

Li2Ga3 Pb LiPb

Computed at

2023-06-19 10:20:57.648179

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: agm005686439).

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 agm005686439
data_agm005686439
_cell_length_a     4.49221
_cell_length_b     4.49291
_cell_length_c     8.41969
_cell_angle_alpha  90.22210
_cell_angle_beta   90.12778
_cell_angle_gamma  60.02230
_cell_volume       147.20031
_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 0.95092 0.11757 0.43758 1.00000
  Li2 Li 0.61698 0.77985 0.87562 1.00000
  Ga1 Ga 0.28422 0.45191 0.61889 1.00000
  Ga2 Ga 0.61758 0.78536 0.57242 1.00000
  Pb1 Pb 0.61736 0.78216 0.23777 1.00000
  Pb2 Pb 0.95051 0.11435 0.04202 1.00000
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