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LiInPbI4

Alexandria ALEX

Alex-ID: agm005063263 · Space group: Imma (#74)

Basic Information

Formula
LiInPbI4
Alex-ID
agm005063263
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
597.42
ų
Cell a
9.1643
Å
Cell b
9.4809
Å
Cell c
9.4809
Å
α angle
61.22
°
β angle
61.10
°
γ angle
61.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiInPbI4
Li
2.00 · 14.3%
In
2.00 · 14.3%
Pb
2.00 · 14.3%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.7122
eV/atom
Corrected total energy
-39.1555
eV
Raw total energy
-39.1555
eV

Electronic Structure

Indirect band gap
1.7219
eV
Direct band gap
1.9386
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

InI LiI PbI2

Computed at

2022-08-01 00:11:59.000438

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: agm005063263).

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 agm005063263
data_agm005063263
_cell_length_a     9.16435
_cell_length_b     9.48091
_cell_length_c     9.48091
_cell_angle_alpha  61.22073
_cell_angle_beta   61.09850
_cell_angle_gamma  61.09850
_cell_volume       597.41856
_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 0.64204 0.60796 0.10796 1.00000
  Li2 Li 0.35796 0.39204 0.89204 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.50000 1.00000
  I1 I 0.75936 0.72582 0.75546 1.00000
  I2 I 0.24064 0.74454 0.77418 1.00000
  I3 I 0.75936 0.25546 0.22582 1.00000
  I4 I 0.24064 0.27418 0.24454 1.00000
  I5 I 0.25602 0.74142 0.24142 1.00000
  I6 I 0.76114 0.74142 0.24142 1.00000
  I7 I 0.23886 0.25858 0.75858 1.00000
  I8 I 0.74398 0.25858 0.75858 1.00000
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