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K3RhF6

Alexandria ALEX

Alex-ID: agm005268308 · Space group: R-3m (#166)

Basic Information

Formula
K3RhF6
Alex-ID
agm005268308
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
269.41
ų
Cell a
6.6820
Å
Cell b
6.6777
Å
Cell c
6.6811
Å
α angle
103.24
°
β angle
103.28
°
γ angle
103.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3RhF6
K
3.00 · 30.0%
Rh
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-2.6002
eV/atom
Corrected total energy
-45.1833
eV
Raw total energy
-45.1833
eV

Electronic Structure

Indirect band gap
2.0015
eV
Direct band gap
2.0015
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1977
μB

Additional Information

Prototype ID

AB3C6_3_spg2

Decomposition

K3RhF6

Computed at

2023-04-21 05:57:23.041975

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: agm005268308).

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 agm005268308
data_agm005268308
_cell_length_a     6.68196
_cell_length_b     6.67768
_cell_length_c     6.68109
_cell_angle_alpha  103.24476
_cell_angle_beta   103.27822
_cell_angle_gamma  103.39623
_cell_volume       269.40524
_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 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  F1 F 0.93848 0.22174 0.22186 1.00000
  F2 F 0.06152 0.77826 0.77814 1.00000
  F3 F 0.22170 0.93833 0.22186 1.00000
  F4 F 0.77830 0.06167 0.77814 1.00000
  F5 F 0.22235 0.22234 0.93877 1.00000
  F6 F 0.77765 0.77766 0.06123 1.00000
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