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KRb2F6

Alexandria ALEX

Alex-ID: agm005751228 · Space group: Cmmm (#65)

Basic Information

Formula
KRb2F6
Alex-ID
agm005751228
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.22
ų
Cell a
3.7810
Å
Cell b
7.2610
Å
Cell c
7.2610
Å
α angle
60.93
°
β angle
89.61
°
γ angle
89.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2F6
K
1.00 · 11.1%
Rb
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-2.1474
eV/atom
Corrected total energy
-30.8872
eV
Raw total energy
-30.8872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
1.4780
Total magnetisation
0.4610
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

RbF3 RbF KF

Computed at

2023-07-07 04:21:20.829220

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: agm005751228).

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 agm005751228
data_agm005751228
_cell_length_a     3.78103
_cell_length_b     7.26098
_cell_length_c     7.26098
_cell_angle_alpha  60.92915
_cell_angle_beta   89.60891
_cell_angle_gamma  89.60892
_cell_volume       174.22412
_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 0.00005 0.94459 0.94459 1.00000
  Rb1 Rb 0.00060 0.61033 0.61033 1.00000
  Rb2 Rb 0.99935 0.27929 0.27929 1.00000
  F1 F 0.49980 0.09917 0.62450 1.00000
  F2 F 0.49998 0.94454 0.44388 1.00000
  F3 F 0.49998 0.44388 0.94454 1.00000
  F4 F 0.50022 0.78930 0.26440 1.00000
  F5 F 0.50022 0.26440 0.78930 1.00000
  F6 F 0.49980 0.62450 0.09917 1.00000
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