Navigation

HEAS Data Platform · Materials Science Database

KLi2RhCl6

Alexandria ALEX

Alex-ID: agm065068024 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KLi2RhCl6
Alex-ID
agm065068024
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
253.74
ų
Cell a
8.2537
Å
Cell b
8.2537
Å
Cell c
8.2537
Å
α angle
44.77
°
β angle
44.77
°
γ angle
44.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2RhCl6
K
1.00 · 10.0%
Li
2.00 · 20.0%
Rh
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.7290
eV/atom
Corrected total energy
-37.0939
eV
Raw total energy
-37.0939
eV

Electronic Structure

Indirect band gap
1.9078
eV
Direct band gap
1.9080
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_438_spg1

Decomposition

KLi2RhCl6

Computed at

2025-01-02 15:44:22

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: agm065068024).

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 agm065068024
data_agm065068024
_cell_length_a     8.25371
_cell_length_b     8.25371
_cell_length_c     8.25371
_cell_angle_alpha  44.77370
_cell_angle_beta   44.77370
_cell_angle_gamma  44.77370
_cell_volume       253.74206
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.32886 0.32886 0.32886 1.00000
  Li2 Li 0.67114 0.67114 0.67114 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.62901 0.24911 0.93920 1.00000
  Cl2 Cl 0.24911 0.93920 0.62901 1.00000
  Cl3 Cl 0.93920 0.62901 0.24911 1.00000
  Cl4 Cl 0.75089 0.06080 0.37099 1.00000
  Cl5 Cl 0.06080 0.37099 0.75089 1.00000
  Cl6 Cl 0.37099 0.75089 0.06080 1.00000
Get direct link