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KFeRhCl6

Alexandria ALEX

Alex-ID: agm005100306 · Space group: P312 (#149)

Basic Information

Formula
KFeRhCl6
Alex-ID
agm005100306
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
243.51
ų
Cell a
6.3465
Å
Cell b
6.3454
Å
Cell c
6.9828
Å
α angle
89.97
°
β angle
89.94
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFeRhCl6
K
1.00 · 11.1%
Fe
1.00 · 11.1%
Rh
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-1.3409
eV/atom
Corrected total energy
-36.5071
eV
Raw total energy
-36.5071
eV

Electronic Structure

Indirect band gap
0.1200
eV
Direct band gap
0.1227
eV
DOS at Fermi level
5.7345
Total magnetisation
3.9888
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

KFeCl4 Rh RhCl3

Computed at

2022-12-21 18:35:48.091202

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: agm005100306).

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 agm005100306
data_agm005100306
_cell_length_a     6.34654
_cell_length_b     6.34543
_cell_length_c     6.98284
_cell_angle_alpha  89.97023
_cell_angle_beta   89.93858
_cell_angle_gamma  59.98932
_cell_volume       243.50864
_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 0.99990 0.00017 0.99996 1.00000
  Fe1 Fe 0.66701 0.66594 0.49998 1.00000
  Rh1 Rh 0.33350 0.33298 0.49999 1.00000
  Cl1 Cl 0.01028 0.36454 0.30667 1.00000
  Cl2 Cl 0.36554 0.01012 0.69401 1.00000
  Cl3 Cl 0.62509 0.36460 0.69334 1.00000
  Cl4 Cl 0.01022 0.62580 0.69348 1.00000
  Cl5 Cl 0.36391 0.62580 0.30651 1.00000
  Cl6 Cl 0.62433 0.01011 0.30597 1.00000
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