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Li8In2Pb

Alexandria ALEX

Alex-ID: agm005991156 · Space group: Immm (#71)

Basic Information

Formula
Li8In2Pb
Alex-ID
agm005991156
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
213.21
ų
Cell a
4.7612
Å
Cell b
7.3984
Å
Cell c
7.4842
Å
α angle
119.66
°
β angle
108.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8In2Pb
Li
8.00 · 72.7%
In
2.00 · 18.2%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.2256
eV/atom
Corrected total energy
-27.0399
eV
Raw total energy
-27.0399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
4.0945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Li2In Li13In5 Li7Pb2

Computed at

2023-10-20 16:49:44

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: agm005991156).

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 agm005991156
data_agm005991156
_cell_length_a     4.76125
_cell_length_b     7.39841
_cell_length_c     7.48425
_cell_angle_alpha  119.65580
_cell_angle_beta   108.54712
_cell_angle_gamma  90.00000
_cell_volume       213.20534
_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 0.64164 0.83779 0.28329 1.00000
  Li2 Li 0.35660 0.55406 0.71320 1.00000
  Li3 Li 0.14829 0.14679 0.29658 1.00000
  Li4 Li 0.00078 0.29609 0.00156 1.00000
  Li5 Li 0.85171 0.85321 0.70342 1.00000
  Li6 Li 0.64340 0.44594 0.28680 1.00000
  Li7 Li 0.35836 0.16221 0.71671 1.00000
  Li8 Li 0.99922 0.70391 0.99844 1.00000
  In1 In 0.20731 0.70880 0.41461 1.00000
  In2 In 0.79269 0.29120 0.58539 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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