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Li3GaPb3

Alexandria ALEX

Alex-ID: agm005991995 · Space group: Cmmm (#65)

Basic Information

Formula
Li3GaPb3
Alex-ID
agm005991995
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
334.52
ų
Cell a
6.9082
Å
Cell b
6.9082
Å
Cell c
7.0095
Å
α angle
90.05
°
β angle
90.05
°
γ angle
90.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3GaPb3
Li
6.00 · 42.9%
Ga
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.1367
eV/atom
Corrected total energy
-41.7061
eV
Raw total energy
-41.7061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.8483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Li2Ga3 Pb LiPb

Computed at

2023-08-06 04:39:40.907720

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: agm005991995).

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 agm005991995
data_agm005991995
_cell_length_a     6.90824
_cell_length_b     6.90824
_cell_length_c     7.00952
_cell_angle_alpha  90.04568
_cell_angle_beta   90.04568
_cell_angle_gamma  90.29955
_cell_volume       334.51553
_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 0.26902 0.26902 0.50198 1.00000
  Li2 Li 0.24435 0.75565 0.50000 1.00000
  Li3 Li 0.75565 0.24435 0.50000 1.00000
  Li4 Li 0.26488 0.73512 1.00000 1.00000
  Li5 Li 0.73512 0.26488 0.00000 1.00000
  Li6 Li 0.73098 0.73098 0.49802 1.00000
  Ga1 Ga 0.34464 0.34464 0.99944 1.00000
  Ga2 Ga 0.65536 0.65536 0.00056 1.00000
  Pb1 Pb 0.00002 0.00002 0.77321 1.00000
  Pb2 Pb 0.49924 0.00073 0.25208 1.00000
  Pb3 Pb 0.00073 0.49924 0.25208 1.00000
  Pb4 Pb 0.50076 0.99927 0.74792 1.00000
  Pb5 Pb 0.99927 0.50076 0.74792 1.00000
  Pb6 Pb 0.99998 0.99998 0.22679 1.00000
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