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K2NaRhF6

Alexandria ALEX

Alex-ID: agm064536627 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2NaRhF6
Alex-ID
agm064536627
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
321.31
ų
Cell a
10.7916
Å
Cell b
10.7916
Å
Cell c
10.7916
Å
α angle
32.43
°
β angle
32.43
°
γ angle
32.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaRhF6
K
4.00 · 20.0%
Na
2.00 · 10.0%
Rh
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-2.6286
eV/atom
Corrected total energy
-91.3689
eV
Raw total energy
-91.3689
eV

Electronic Structure

Indirect band gap
1.8978
eV
Direct band gap
1.8978
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3162
μB

Additional Information

Prototype ID

ABC2D6_703_spg166

Decomposition

K2NaRhF6

Computed at

2025-02-02 03:36:49

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: agm064536627).

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 agm064536627
data_agm064536627
_cell_length_a     10.79156
_cell_length_b     10.79156
_cell_length_c     10.79156
_cell_angle_alpha  32.42799
_cell_angle_beta   32.42799
_cell_angle_gamma  32.42799
_cell_volume       321.30566
_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 0.13293 0.13293 0.13293 1.00000
  K2 K 0.86707 0.86707 0.86707 1.00000
  K3 K 0.28227 0.28227 0.28227 1.00000
  K4 K 0.71773 0.71773 0.71773 1.00000
  Na1 Na 0.40752 0.40752 0.40752 1.00000
  Na2 Na 0.59248 0.59248 0.59248 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  F1 F 0.14574 0.61923 0.61923 1.00000
  F2 F 0.61923 0.61923 0.14574 1.00000
  F3 F 0.61923 0.14574 0.61923 1.00000
  F4 F 0.85426 0.38077 0.38077 1.00000
  F5 F 0.38077 0.38077 0.85426 1.00000
  F6 F 0.38077 0.85426 0.38077 1.00000
  F7 F 0.27120 0.80685 0.80685 1.00000
  F8 F 0.80685 0.80685 0.27120 1.00000
  F9 F 0.80685 0.27120 0.80685 1.00000
  F10 F 0.72880 0.19315 0.19315 1.00000
  F11 F 0.19315 0.19315 0.72880 1.00000
  F12 F 0.19315 0.72880 0.19315 1.00000
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