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LiGa2Pb

Alexandria ALEX

Alex-ID: agm002846321 · Space group: I-42d (#122)

Basic Information

Formula
LiGa2Pb
Alex-ID
agm002846321
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
178.48
ų
Cell a
4.3352
Å
Cell b
4.3352
Å
Cell c
9.9794
Å
α angle
77.46
°
β angle
77.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGa2Pb
Pb
2.00 · 25.0%
Ga
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-23.3588
eV
Raw total energy
-23.3588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Li2Ga7 Li2Ga3 Pb

Computed at

2017-01-22 17:07:19

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: agm002846321).

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 agm002846321
data_agm002846321
_cell_length_a     4.33517
_cell_length_b     4.33517
_cell_length_c     9.97945
_cell_angle_alpha  77.45508
_cell_angle_beta   77.45508
_cell_angle_gamma  90.00000
_cell_volume       178.48348
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.54780 0.12500 0.25000 1.00000
  Ga2 Ga 0.20220 0.62500 0.25000 1.00000
  Ga3 Ga 0.37500 0.45220 0.75000 1.00000
  Ga4 Ga 0.87500 0.79780 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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