Navigation

HEAS Data Platform · Materials Science Database

KRb2IrCl6

Alexandria ALEX

Alex-ID: agm017017728 · Space group: P-3m1 (#164)

Basic Information

Formula
KRb2IrCl6
Alex-ID
agm017017728
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
347.47
ų
Cell a
7.2372
Å
Cell b
7.2372
Å
Cell c
7.6603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2IrCl6
K
1.00 · 10.0%
Rb
2.00 · 20.0%
Ir
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.7449
eV/atom
Corrected total energy
-36.8709
eV
Raw total energy
-36.8708
eV

Electronic Structure

Indirect band gap
2.0384
eV
Direct band gap
2.0389
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

ABC2D6_442_spg164

Decomposition

Rb2IrCl6 KCl Rb3IrCl6 Ir

Computed at

2025-03-02 08:17:35

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: agm017017728).

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 agm017017728
data_agm017017728
_cell_length_a     7.23717
_cell_length_b     7.23717
_cell_length_c     7.66027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       347.46621
_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 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.33333 0.66667 0.63952 1.00000
  Rb2 Rb 0.66667 0.33333 0.36048 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.69087 0.84543 0.31847 1.00000
  Cl2 Cl 0.15457 0.30913 0.31847 1.00000
  Cl3 Cl 0.15457 0.84543 0.31847 1.00000
  Cl4 Cl 0.84543 0.69087 0.68153 1.00000
  Cl5 Cl 0.84543 0.15457 0.68153 1.00000
  Cl6 Cl 0.30913 0.15457 0.68153 1.00000
Get direct link