Navigation

HEAS Data Platform · Materials Science Database

Cs2RhI6

Alexandria ALEX

Alex-ID: agm002180933 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2RhI6
Alex-ID
agm002180933
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
389.54
ų
Cell a
8.1722
Å
Cell b
8.1757
Å
Cell c
8.1757
Å
α angle
91.07
°
β angle
119.40
°
γ angle
119.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RhI6
Cs
2.00 · 22.2%
I
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.7672
eV/atom
Corrected total energy
-25.2696
eV
Raw total energy
-25.2696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
18.9845
Total magnetisation
0.5770
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

CsI3 RhI3 CsI

Computed at

2018-12-28 20:43:08

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: agm002180933).

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 agm002180933
data_agm002180933
_cell_length_a     8.17219
_cell_length_b     8.17574
_cell_length_c     8.17574
_cell_angle_alpha  91.07073
_cell_angle_beta   119.40415
_cell_angle_gamma  119.40416
_cell_volume       389.54475
_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 0.50000 0.75002 0.25000 1.00000
  Cs2 Cs 0.50000 0.25000 0.75002 1.00000
  I1 I 0.46432 0.23217 0.23217 1.00000
  I2 I 0.00000 0.23194 0.76806 1.00000
  I3 I 0.00000 0.76806 0.23194 1.00000
  I4 I 0.53568 0.76783 0.76783 1.00000
  I5 I 0.00000 0.76403 0.76403 1.00000
  I6 I 0.00000 0.23597 0.23597 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link