Navigation

HEAS Data Platform · Materials Science Database

InHgPbCl6

Alexandria ALEX

Alex-ID: agm005100331 · Space group: P312 (#149)

Basic Information

Formula
InHgPbCl6
Alex-ID
agm005100331
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
279.85
ų
Cell a
7.1123
Å
Cell b
7.1123
Å
Cell c
6.3861
Å
α angle
90.05
°
β angle
89.98
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHgPbCl6
In
1.00 · 11.1%
Hg
1.00 · 11.1%
Pb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-1.2683
eV/atom
Corrected total energy
-25.7767
eV
Raw total energy
-25.7767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

HgCl InCl3 PbCl2

Computed at

2022-08-12 21:18:07.270149

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: agm005100331).

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 agm005100331
data_agm005100331
_cell_length_a     7.11226
_cell_length_b     7.11226
_cell_length_c     6.38612
_cell_angle_alpha  90.04799
_cell_angle_beta   89.97950
_cell_angle_gamma  60.03147
_cell_volume       279.84666
_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 0.33337 0.33336 0.50001 1.00000
  Hg1 Hg 0.99999 0.00003 0.99992 1.00000
  Pb1 Pb 0.66657 0.66672 0.49991 1.00000
  Cl1 Cl 0.03749 0.33430 0.26760 1.00000
  Cl2 Cl 0.33461 0.03752 0.73259 1.00000
  Cl3 Cl 0.62772 0.33511 0.73256 1.00000
  Cl4 Cl 0.03718 0.62808 0.73269 1.00000
  Cl5 Cl 0.33490 0.62768 0.26741 1.00000
  Cl6 Cl 0.62794 0.03725 0.26723 1.00000
Get direct link