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AlInPbCl6

Alexandria ALEX

Alex-ID: agm005100329 · Space group: P312 (#149)

Basic Information

Formula
AlInPbCl6
Alex-ID
agm005100329
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
284.29
ų
Cell a
7.0153
Å
Cell b
7.0152
Å
Cell c
6.6703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlInPbCl6
Al
1.00 · 11.1%
In
1.00 · 11.1%
Pb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-1.6178
eV/atom
Corrected total energy
-32.3068
eV
Raw total energy
-32.3068
eV

Electronic Structure

Indirect band gap
3.5415
eV
Direct band gap
3.5767
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

AlInCl4 PbCl2

Computed at

2022-08-10 16:53:14.598452

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: agm005100329).

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 agm005100329
data_agm005100329
_cell_length_a     7.01531
_cell_length_b     7.01521
_cell_length_c     6.67029
_cell_angle_alpha  89.99578
_cell_angle_beta   90.00107
_cell_angle_gamma  59.99955
_cell_volume       284.28961
_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
  Al1 Al 0.33332 0.33334 0.49999 1.00000
  In1 In 0.99998 0.00000 0.99999 1.00000
  Pb1 Pb 0.66662 0.66667 0.49999 1.00000
  Cl1 Cl 0.05859 0.33831 0.29199 1.00000
  Cl2 Cl 0.33828 0.05863 0.70799 1.00000
  Cl3 Cl 0.60305 0.33832 0.70798 1.00000
  Cl4 Cl 0.05857 0.60311 0.70799 1.00000
  Cl5 Cl 0.33828 0.60308 0.29200 1.00000
  Cl6 Cl 0.60307 0.05860 0.29200 1.00000
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