Navigation

HEAS Data Platform · Materials Science Database

CsRhPbCl6

Alexandria ALEX

Alex-ID: agm068634692 · Space group: P-31c (#163)

Basic Information

Formula
CsRhPbCl6
Alex-ID
agm068634692
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
639.91
ų
Cell a
7.0711
Å
Cell b
7.0711
Å
Cell c
14.7781
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRhPbCl6
Cs
2.00 · 11.1%
Rh
2.00 · 11.1%
Pb
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-1.5017
eV/atom
Corrected total energy
-65.9095
eV
Raw total energy
-65.9095
eV

Electronic Structure

Indirect band gap
1.5455
eV
Direct band gap
1.5764
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

CsRh(PbCl4)2 Cs3Rh2Cl9 RhCl3

Computed at

2025-01-02 07:24:16

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: agm068634692).

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 agm068634692
data_agm068634692
_cell_length_a     7.07107
_cell_length_b     7.07107
_cell_length_c     14.77809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       639.91057
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66667 0.33333 0.25000 1.00000
  Rh2 Rh 0.33333 0.66667 0.75000 1.00000
  Pb1 Pb 0.33333 0.66667 0.25000 1.00000
  Pb2 Pb 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.65882 0.60099 0.15523 1.00000
  Cl2 Cl 0.94217 0.34118 0.15523 1.00000
  Cl3 Cl 0.34118 0.94217 0.65523 1.00000
  Cl4 Cl 0.05783 0.65882 0.84477 1.00000
  Cl5 Cl 0.39901 0.34118 0.34477 1.00000
  Cl6 Cl 0.94217 0.60099 0.34477 1.00000
  Cl7 Cl 0.60099 0.94217 0.84477 1.00000
  Cl8 Cl 0.65882 0.05783 0.34477 1.00000
  Cl9 Cl 0.05783 0.39901 0.65523 1.00000
  Cl10 Cl 0.39901 0.05783 0.15523 1.00000
  Cl11 Cl 0.60099 0.65882 0.65523 1.00000
  Cl12 Cl 0.34118 0.39901 0.84477 1.00000
Get direct link