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Li8(InPb)3

Alexandria ALEX

Alex-ID: agm005695878 · Space group: Immm (#71)

Basic Information

Formula
Li8(InPb)3
Alex-ID
agm005695878
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
300.09
ų
Cell a
4.7875
Å
Cell b
8.8374
Å
Cell c
8.6927
Å
α angle
120.55
°
β angle
105.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8(InPb)3
Li
8.00 · 57.1%
In
3.00 · 21.4%
Pb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.1424
eV/atom
Corrected total energy
-36.7381
eV
Raw total energy
-36.7381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Li8Pb3 Li6InPb5 LiIn

Computed at

2023-06-29 10:36:02.222915

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: agm005695878).

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 agm005695878
data_agm005695878
_cell_length_a     4.78752
_cell_length_b     8.83742
_cell_length_c     8.69271
_cell_angle_alpha  120.55225
_cell_angle_beta   105.98439
_cell_angle_gamma  90.00001
_cell_volume       300.09213
_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 0.37276 0.10378 0.74552 1.00000
  Li2 Li 0.62724 0.89622 0.25448 1.00000
  Li3 Li 0.37276 0.64175 0.74552 1.00000
  Li4 Li 0.62724 0.35825 0.25448 1.00000
  Li5 Li 0.18799 0.83948 0.37598 1.00000
  Li6 Li 0.81201 0.16052 0.62402 1.00000
  Li7 Li 0.18799 0.53650 0.37598 1.00000
  Li8 Li 0.81201 0.46350 0.62402 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 1.00000 0.77580 0.00000 1.00000
  In3 In 0.00000 0.22420 1.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.20973 0.20973 0.41946 1.00000
  Pb3 Pb 0.79027 0.79027 0.58054 1.00000
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