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KRb2RhF6

Alexandria ALEX

Alex-ID: agm063985124 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
KRb2RhF6
Alex-ID
agm063985124
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
408.96
ų
Cell a
12.8273
Å
Cell b
12.8273
Å
Cell c
12.8273
Å
α angle
27.93
°
β angle
27.93
°
γ angle
27.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2RhF6
K
2.00 · 10.0%
Rb
4.00 · 20.0%
Rh
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-2.6254
eV/atom
Corrected total energy
-90.3324
eV
Raw total energy
-90.3324
eV

Electronic Structure

Indirect band gap
1.9591
eV
Direct band gap
1.9591
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0510
μB

Additional Information

Prototype ID

ABC2D6_94_spg166

Decomposition

KRb2RhF6

Computed at

2024-12-03 04:38:46

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: agm063985124).

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 agm063985124
data_agm063985124
_cell_length_a     12.82734
_cell_length_b     12.82734
_cell_length_c     12.82734
_cell_angle_alpha  27.93058
_cell_angle_beta   27.93058
_cell_angle_gamma  27.93058
_cell_volume       408.96302
_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 0.41145 0.41145 0.41145 1.00000
  K2 K 0.58855 0.58855 0.58855 1.00000
  Rb1 Rb 0.14143 0.14143 0.14143 1.00000
  Rb2 Rb 0.85857 0.85857 0.85857 1.00000
  Rb3 Rb 0.30495 0.30495 0.30495 1.00000
  Rb4 Rb 0.69505 0.69505 0.69505 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  F1 F 0.16271 0.62044 0.62044 1.00000
  F2 F 0.62044 0.62044 0.16271 1.00000
  F3 F 0.62044 0.16271 0.62044 1.00000
  F4 F 0.83729 0.37956 0.37956 1.00000
  F5 F 0.37956 0.37956 0.83729 1.00000
  F6 F 0.37956 0.83729 0.37956 1.00000
  F7 F 0.27818 0.81397 0.81397 1.00000
  F8 F 0.81397 0.81397 0.27818 1.00000
  F9 F 0.81397 0.27818 0.81397 1.00000
  F10 F 0.72182 0.18603 0.18603 1.00000
  F11 F 0.18603 0.18603 0.72182 1.00000
  F12 F 0.18603 0.72182 0.18603 1.00000
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