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LiInPbS3

Alexandria ALEX

Alex-ID: agm005035138 · Space group: P2_1/m (#11)

Basic Information

Formula
LiInPbS3
Alex-ID
agm005035138
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
268.85
ų
Cell a
4.0464
Å
Cell b
8.1159
Å
Cell c
8.5139
Å
α angle
105.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiInPbS3
Li
2.00 · 16.7%
In
2.00 · 16.7%
Pb
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-1.0228
eV/atom
Corrected total energy
-53.8222
eV
Raw total energy
-49.8415
eV

Electronic Structure

Indirect band gap
1.6040
eV
Direct band gap
1.7521
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_448_spg11

Decomposition

LiInS2 PbS

Computed at

2022-07-06 01:33:02.869236

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: agm005035138).

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 agm005035138
data_agm005035138
_cell_length_a     4.04645
_cell_length_b     8.11591
_cell_length_c     8.51390
_cell_angle_alpha  105.94010
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.85067
_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 0.25000 0.09039 0.58460 1.00000
  Li2 Li 0.75000 0.90961 0.41540 1.00000
  In1 In 0.25000 0.67435 0.16236 1.00000
  In2 In 0.75000 0.32565 0.83764 1.00000
  Pb1 Pb 0.25000 0.19274 0.22382 1.00000
  Pb2 Pb 0.75000 0.80726 0.77618 1.00000
  S1 S 0.75000 0.89702 0.12968 1.00000
  S2 S 0.25000 0.10298 0.87032 1.00000
  S3 S 0.25000 0.77994 0.46921 1.00000
  S4 S 0.75000 0.22006 0.53079 1.00000
  S5 S 0.75000 0.43750 0.15038 1.00000
  S6 S 0.25000 0.56250 0.84962 1.00000
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