Navigation

HEAS Data Platform · Materials Science Database

RhPbCl4

Alexandria ALEX

Alex-ID: agm005478770 · Space group: F-43m (#216)

Basic Information

Formula
RhPbCl4
Alex-ID
agm005478770
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
143.98
ų
Cell a
5.8831
Å
Cell b
5.8831
Å
Cell c
5.8831
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhPbCl4
Rh
1.00 · 16.7%
Pb
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
1.4485
eV/atom
Formation energy
0.1941
eV/atom
Corrected total energy
-14.9106
eV
Raw total energy
-14.9106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9364
Total magnetisation
3.0494
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

PbCl2 Rh RhCl3

Computed at

2023-03-19 08:31:23.382515

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: agm005478770).

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 agm005478770
data_agm005478770
_cell_length_a     5.88310
_cell_length_b     5.88310
_cell_length_c     5.88310
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       143.98074
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.75000 0.75000 0.75000 1.00000
  Cl1 Cl 0.87659 0.37447 0.37447 1.00000
  Cl2 Cl 0.37447 0.37447 0.87659 1.00000
  Cl3 Cl 0.37447 0.87659 0.37447 1.00000
  Cl4 Cl 0.37447 0.37447 0.37447 1.00000
Get direct link