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K2RuNO2F5

Alexandria ALEX

Alex-ID: agm005267227 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
K2RuNO2F5
Alex-ID
agm005267227
Elements
5
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
396.21
ų
Cell a
10.7291
Å
Cell b
10.7291
Å
Cell c
5.9842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RuNO2F5
K
4.00 · 18.2%
Ru
2.00 · 9.1%
N
2.00 · 9.1%
O
4.00 · 18.2%
F
10.00 · 45.5%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
-1.9391
eV/atom
Corrected total energy
-115.5628
eV
Raw total energy
-112.7536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.4470
Total magnetisation
4.0099
μB

Additional Information

Prototype ID

ABC2D2E5_18_spg63

Decomposition

KRuNOF5 KNF K2RuF6 RuO2 KNO3

Computed at

2023-05-09 08:28:52.767549

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: agm005267227).

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 agm005267227
data_agm005267227
_cell_length_a     10.72915
_cell_length_b     10.72915
_cell_length_c     5.98422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.88937
_cell_volume       396.20906
_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 0.39067 0.60933 0.75000 1.00000
  K2 K 0.60933 0.39067 0.25000 1.00000
  K3 K 0.74579 0.25421 0.75000 1.00000
  K4 K 0.25421 0.74579 0.25000 1.00000
  Ru1 Ru 0.15057 0.84943 0.75000 1.00000
  Ru2 Ru 0.84943 0.15057 0.25000 1.00000
  N1 N 0.06547 0.93453 0.75000 1.00000
  N2 N 0.93453 0.06547 0.25000 1.00000
  O1 O 0.00822 0.99178 0.75000 1.00000
  O2 O 0.99178 0.00822 0.25000 1.00000
  O3 O 0.47662 0.52338 0.25000 1.00000
  O4 O 0.52338 0.47662 0.75000 1.00000
  F1 F 0.24583 0.75417 0.75000 1.00000
  F2 F 0.75417 0.24583 0.25000 1.00000
  F3 F 0.94447 0.62471 0.51817 1.00000
  F4 F 0.62471 0.94447 0.48183 1.00000
  F5 F 0.94447 0.62471 0.98183 1.00000
  F6 F 0.62471 0.94447 0.01817 1.00000
  F7 F 0.05553 0.37529 0.48183 1.00000
  F8 F 0.37529 0.05553 0.51817 1.00000
  F9 F 0.05553 0.37529 0.01817 1.00000
  F10 F 0.37529 0.05553 0.98183 1.00000
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