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K4RuF10

Alexandria ALEX

Alex-ID: agm005995648 · Space group: I4/m (#87)

Basic Information

Formula
K4RuF10
Alex-ID
agm005995648
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
262.93
ų
Cell a
5.9295
Å
Cell b
7.2892
Å
Cell c
7.2892
Å
α angle
80.48
°
β angle
66.00
°
γ angle
66.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4RuF10
K
4.00 · 26.7%
Ru
1.00 · 6.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-2.4541
eV/atom
Corrected total energy
-64.7010
eV
Raw total energy
-64.7010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
5.5671
Total magnetisation
2.0003
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

KF3 KRuF6 KF

Computed at

2023-08-08 04:14:48.635891

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: agm005995648).

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 agm005995648
data_agm005995648
_cell_length_a     5.92949
_cell_length_b     7.28922
_cell_length_c     7.28922
_cell_angle_alpha  80.47785
_cell_angle_beta   66.00044
_cell_angle_gamma  66.00045
_cell_volume       262.93160
_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 0.40065 0.79884 0.39986 1.00000
  K2 K 0.80051 0.60014 0.79884 1.00000
  K3 K 0.19949 0.39986 0.20116 1.00000
  K4 K 0.59935 0.20116 0.60014 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.71939 0.23752 0.93171 1.00000
  F3 F 0.04308 0.06829 0.23752 1.00000
  F4 F 0.34889 0.93171 0.76248 1.00000
  F5 F 0.88863 0.76248 0.06829 1.00000
  F6 F 0.28061 0.76248 0.06829 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.11137 0.23752 0.93171 1.00000
  F9 F 0.65111 0.06829 0.23752 1.00000
  F10 F 0.95692 0.93171 0.76248 1.00000
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