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InPbS2I

Alexandria ALEX

Alex-ID: agm005010471 · Space group: P2_1/m (#11)

Basic Information

Formula
InPbS2I
Alex-ID
agm005010471
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
347.61
ų
Cell a
5.6492
Å
Cell b
7.5606
Å
Cell c
8.1466
Å
α angle
92.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPbS2I
In
2.00 · 20.0%
Pb
2.00 · 20.0%
S
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.7937
eV/atom
Corrected total energy
-40.5032
eV
Raw total energy
-37.8493
eV

Electronic Structure

Indirect band gap
1.6688
eV
Direct band gap
1.8223
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1622_spg11

Decomposition

PbS In2S3 PbI2

Computed at

2022-08-04 23:28:52.653310

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: agm005010471).

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 agm005010471
data_agm005010471
_cell_length_a     5.64917
_cell_length_b     7.56056
_cell_length_c     8.14663
_cell_angle_alpha  92.51859
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.61398
_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
  In1 In 0.25000 0.91094 0.85439 1.00000
  In2 In 0.75000 0.08906 0.14561 1.00000
  Pb1 Pb 0.75000 0.19968 0.62061 1.00000
  Pb2 Pb 0.25000 0.80032 0.37939 1.00000
  S1 S 0.75000 0.94793 0.86638 1.00000
  S2 S 0.25000 0.05207 0.13362 1.00000
  S3 S 0.25000 0.08758 0.60508 1.00000
  S4 S 0.75000 0.91242 0.39492 1.00000
  I1 I 0.75000 0.44805 0.23559 1.00000
  I2 I 0.25000 0.55195 0.76441 1.00000
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