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In2Pb2S5

Alexandria ALEX

Alex-ID: agm003314072 · Space group: C2/m (#12)

Basic Information

Formula
In2Pb2S5
Alex-ID
agm003314072
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.35
ų
Cell a
4.1339
Å
Cell b
9.5129
Å
Cell c
6.7357
Å
α angle
95.41
°
β angle
90.00
°
γ angle
102.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Pb2S5
In
2.00 · 22.2%
Pb
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.8300
eV/atom
Corrected total energy
-41.0628
eV
Raw total energy
-37.7455
eV

Electronic Structure

Indirect band gap
0.7657
eV
Direct band gap
0.7657
eV
DOS at Fermi level
-0.0180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_286_spg12

Decomposition

In2S3 PbS

Computed at

2022-01-22 03:15:26.399249

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: agm003314072).

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 agm003314072
data_agm003314072
_cell_length_a     4.13391
_cell_length_b     9.51290
_cell_length_c     6.73571
_cell_angle_alpha  95.41175
_cell_angle_beta   90.00000
_cell_angle_gamma  102.54927
_cell_volume       257.34667
_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 0.13073 0.26145 0.89097 1.00000
  In2 In 0.86927 0.73855 0.10903 1.00000
  Pb1 Pb 0.43450 0.86900 0.66867 1.00000
  Pb2 Pb 0.56550 0.13100 0.33133 1.00000
  S1 S 0.32494 0.64989 0.91787 1.00000
  S2 S 0.67506 0.35011 0.08213 1.00000
  S3 S 0.14309 0.28618 0.53629 1.00000
  S4 S 0.85691 0.71382 0.46371 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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