Navigation

HEAS Data Platform · Materials Science Database

CsKRhCl6

Alexandria ALEX

Alex-ID: agm005100291 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsKRhCl6
Alex-ID
agm005100291
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
334.24
ų
Cell a
7.4428
Å
Cell b
7.4353
Å
Cell c
6.9718
Å
α angle
89.98
°
β angle
90.00
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKRhCl6
Cs
1.00 · 11.1%
K
1.00 · 11.1%
Rh
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-1.5329
eV/atom
Corrected total energy
-30.6290
eV
Raw total energy
-30.6290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.9108
Total magnetisation
1.0690
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

K2RhCl6 Cs2RhCl6

Computed at

2022-08-13 17:53:56.620814

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: agm005100291).

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 agm005100291
data_agm005100291
_cell_length_a     7.44277
_cell_length_b     7.43534
_cell_length_c     6.97176
_cell_angle_alpha  89.98102
_cell_angle_beta   89.99875
_cell_angle_gamma  60.03503
_cell_volume       334.24287
_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 0.99993 0.00002 0.00002 1.00000
  K1 K 0.66685 0.66661 0.50006 1.00000
  Rh1 Rh 0.33327 0.33335 0.49997 1.00000
  Cl1 Cl 0.07612 0.33514 0.30319 1.00000
  Cl2 Cl 0.33497 0.07580 0.69658 1.00000
  Cl3 Cl 0.58875 0.33500 0.69676 1.00000
  Cl4 Cl 0.07629 0.58862 0.69690 1.00000
  Cl5 Cl 0.33503 0.58920 0.30338 1.00000
  Cl6 Cl 0.58856 0.07632 0.30306 1.00000
Get direct link