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KRb3F6

Alexandria ALEX

Alex-ID: agm002148587 · Space group: C2/m (#12)

Basic Information

Formula
KRb3F6
Alex-ID
agm002148587
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.85
ų
Cell a
7.1098
Å
Cell b
7.2373
Å
Cell c
7.2373
Å
α angle
85.81
°
β angle
123.54
°
γ angle
123.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb3F6
K
1.00 · 10.0%
Rb
3.00 · 30.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-2.4247
eV/atom
Corrected total energy
-36.7756
eV
Raw total energy
-36.7756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
4.0621
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C6_1_spg69

Decomposition

RbF3 RbF KF

Computed at

2018-06-05 16:52:12

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: agm002148587).

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 agm002148587
data_agm002148587
_cell_length_a     7.10975
_cell_length_b     7.23725
_cell_length_c     7.23725
_cell_angle_alpha  85.81116
_cell_angle_beta   123.53741
_cell_angle_gamma  123.53741
_cell_volume       243.84921
_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 0.00000 1.00000
  Rb1 Rb 0.50000 0.29065 0.70935 1.00000
  Rb2 Rb 0.50000 0.70935 0.29065 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  F1 F 0.52144 0.62949 0.92770 1.00000
  F2 F 0.52144 0.92770 0.62949 1.00000
  F3 F 0.47856 0.07230 0.37051 1.00000
  F4 F 0.47856 0.37051 0.07230 1.00000
  F5 F 0.90779 0.70852 0.70852 1.00000
  F6 F 0.09221 0.29148 0.29148 1.00000
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