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K5Ru2F12

Alexandria ALEX

Alex-ID: agm005669924 · Space group: C2/m (#12)

Basic Information

Formula
K5Ru2F12
Alex-ID
agm005669924
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.26
ų
Cell a
7.1151
Å
Cell b
8.1528
Å
Cell c
6.8559
Å
α angle
89.94
°
β angle
61.20
°
γ angle
88.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Ru2F12
K
5.00 · 26.3%
Ru
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-2.6106
eV/atom
Corrected total energy
-90.7103
eV
Raw total energy
-90.7103
eV

Electronic Structure

Indirect band gap
0.0014
eV
Direct band gap
0.0023
eV
DOS at Fermi level
12.7420
Total magnetisation
3.0001
μB

Additional Information

Prototype ID

A2B5C12_353_spg12

Decomposition

K2RuF6 Ru KF

Computed at

2023-06-27 17:04:13.896469

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: agm005669924).

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 agm005669924
data_agm005669924
_cell_length_a     7.11509
_cell_length_b     8.15277
_cell_length_c     6.85591
_cell_angle_alpha  89.94272
_cell_angle_beta   61.19997
_cell_angle_gamma  88.07999
_cell_volume       348.25574
_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 0.16605 0.39766 0.16520 1.00000
  K2 K 0.67898 0.20927 0.41064 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.32102 0.79073 0.58936 1.00000
  K5 K 0.83395 0.60234 0.83480 1.00000
  Ru1 Ru 0.88858 0.76869 0.30653 1.00000
  Ru2 Ru 0.11142 0.23131 0.69347 1.00000
  F1 F 0.01517 0.98248 0.24545 1.00000
  F2 F 0.32745 0.16719 0.37452 1.00000
  F3 F 0.10100 0.69039 0.99851 1.00000
  F4 F 0.89959 0.31292 0.59853 1.00000
  F5 F 0.67287 0.83732 0.20474 1.00000
  F6 F 0.75974 0.55317 0.36711 1.00000
  F7 F 0.24026 0.44683 0.63289 1.00000
  F8 F 0.10041 0.68708 0.40147 1.00000
  F9 F 0.32713 0.16268 0.79526 1.00000
  F10 F 0.67255 0.83281 0.62548 1.00000
  F11 F 0.89900 0.30961 0.00149 1.00000
  F12 F 0.98483 0.01751 0.75455 1.00000
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