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In5(PbCl6)2

Alexandria ALEX

Alex-ID: agm005687428 · Space group: C2/m (#12)

Basic Information

Formula
In5(PbCl6)2
Alex-ID
agm005687428
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
552.96
ų
Cell a
7.0183
Å
Cell b
9.9385
Å
Cell c
10.2448
Å
α angle
119.02
°
β angle
114.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5(PbCl6)2
In
5.00 · 26.3%
Pb
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-1.3423
eV/atom
Corrected total energy
-61.8152
eV
Raw total energy
-61.8152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_321_spg12

Decomposition

In2PbCl6 In7Cl9 PbCl2

Computed at

2023-06-23 07:31:14.124510

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: agm005687428).

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 agm005687428
data_agm005687428
_cell_length_a     7.01830
_cell_length_b     9.93850
_cell_length_c     10.24480
_cell_angle_alpha  119.01570
_cell_angle_beta   114.03859
_cell_angle_gamma  90.00001
_cell_volume       552.96038
_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 0.50204 0.24371 0.48742 1.00000
  In2 In 0.19082 0.34060 0.68119 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.80918 0.65940 0.31881 1.00000
  In5 In 0.49796 0.75629 0.51258 1.00000
  Pb1 Pb 0.00000 0.74021 0.00000 1.00000
  Pb2 Pb 1.00000 0.25979 1.00000 1.00000
  Cl1 Cl 0.08944 0.91740 0.83480 1.00000
  Cl2 Cl 0.86161 0.13937 0.63636 1.00000
  Cl3 Cl 0.86161 0.49700 0.63636 1.00000
  Cl4 Cl 0.52280 0.08109 0.80457 1.00000
  Cl5 Cl 0.52280 0.72348 0.80457 1.00000
  Cl6 Cl 0.74106 0.49238 0.98477 1.00000
  Cl7 Cl 0.25894 0.50762 0.01523 1.00000
  Cl8 Cl 0.47720 0.91891 0.19543 1.00000
  Cl9 Cl 0.47720 0.27652 0.19543 1.00000
  Cl10 Cl 0.13839 0.86063 0.36364 1.00000
  Cl11 Cl 0.13839 0.50300 0.36364 1.00000
  Cl12 Cl 0.91056 0.08260 0.16520 1.00000
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