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IrPbCl6

Alexandria ALEX

Alex-ID: agm003774232 · Space group: C2/m (#12)

Basic Information

Formula
IrPbCl6
Alex-ID
agm003774232
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.34
ų
Cell a
6.5886
Å
Cell b
6.5886
Å
Cell c
8.1483
Å
α angle
66.54
°
β angle
66.54
°
γ angle
101.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPbCl6
Ir
1.00 · 12.5%
Pb
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-1.1241
eV/atom
Corrected total energy
-29.0850
eV
Raw total energy
-29.0850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.3215
Total magnetisation
0.5120
μB

Additional Information

Prototype ID

ABC6_342_spg12

Decomposition

IrPbCl6

Computed at

2022-04-19 23:51:10.983893

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: agm003774232).

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 agm003774232
data_agm003774232
_cell_length_a     6.58856
_cell_length_b     6.58856
_cell_length_c     8.14835
_cell_angle_alpha  66.53546
_cell_angle_beta   66.53546
_cell_angle_gamma  101.15356
_cell_volume       270.34083
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.02376 0.70233 0.26323 1.00000
  Cl2 Cl 0.70233 0.02376 0.26323 1.00000
  Cl3 Cl 0.29767 0.97624 0.73677 1.00000
  Cl4 Cl 0.97624 0.29767 0.73677 1.00000
  Cl5 Cl 0.31248 0.31248 0.94102 1.00000
  Cl6 Cl 0.68752 0.68752 0.05898 1.00000
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