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InPbCl3

Alexandria ALEX

Alex-ID: agm014777335 · Space group: P2_1/m (#11)

Basic Information

Formula
InPbCl3
Alex-ID
agm014777335
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
337.86
ų
Cell a
8.7613
Å
Cell b
4.3313
Å
Cell c
8.9385
Å
α angle
90.00
°
β angle
95.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPbCl3
In
2.00 · 20.0%
Pb
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.3614
eV/atom
Corrected total energy
-34.0934
eV
Raw total energy
-34.0934
eV

Electronic Structure

Indirect band gap
2.5874
eV
Direct band gap
2.6591
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_10226_spg12

Decomposition

PbCl2 InCl

Computed at

2025-02-24 11:35:53

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: agm014777335).

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 agm014777335
data_agm014777335
_cell_length_a     8.76130
_cell_length_b     4.33133
_cell_length_c     8.93855
_cell_angle_alpha  90.00000
_cell_angle_beta   95.10420
_cell_angle_gamma  90.00000
_cell_volume       337.85602
_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 0.12905 0.25000 0.80605 1.00000
  In2 In 0.87095 0.75000 0.19395 1.00000
  Pb1 Pb 0.66459 0.25000 0.65961 1.00000
  Pb2 Pb 0.33541 0.75000 0.34039 1.00000
  Cl1 Cl 0.86815 0.75000 0.60975 1.00000
  Cl2 Cl 0.13185 0.25000 0.39025 1.00000
  Cl3 Cl 0.18984 0.75000 0.04167 1.00000
  Cl4 Cl 0.57372 0.25000 0.32829 1.00000
  Cl5 Cl 0.81016 0.25000 0.95833 1.00000
  Cl6 Cl 0.42628 0.75000 0.67171 1.00000
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