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KCrNiOF6

Alexandria ALEX

Alex-ID: agm005249727 · Space group: Imma (#74)

Basic Information

Formula
KCrNiOF6
Alex-ID
agm005249727
Elements
5
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
294.89
ų
Cell a
7.4449
Å
Cell b
7.4449
Å
Cell c
7.4449
Å
α angle
119.61
°
β angle
118.94
°
γ angle
91.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCrNiOF6
K
2.00 · 10.0%
Cr
2.00 · 10.0%
Ni
2.00 · 10.0%
O
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2938
eV/atom
Formation energy
-2.2723
eV/atom
Corrected total energy
-105.4277
eV
Raw total energy
-95.6691
eV

Electronic Structure

Indirect band gap
0.8839
eV
Direct band gap
0.8954
eV
DOS at Fermi level
-0.1727
Total magnetisation
2.0009
μB

Additional Information

Prototype ID

ABCDE6_35_spg74

Decomposition

KCrNiF6 KCrF4 Ni(OF)2

Computed at

2023-05-08 14:34:20.987629

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: agm005249727).

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 agm005249727
data_agm005249727
_cell_length_a     7.44493
_cell_length_b     7.44493
_cell_length_c     7.44493
_cell_angle_alpha  119.61211
_cell_angle_beta   118.93879
_cell_angle_gamma  91.26058
_cell_volume       294.89410
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  O1 O 0.96285 0.71285 0.25000 1.00000
  O2 O 0.03715 0.28715 0.75000 1.00000
  F1 F 0.56289 0.93339 0.25508 1.00000
  F2 F 0.17831 0.93339 0.87050 1.00000
  F3 F 0.57334 0.32334 0.25000 1.00000
  F4 F 0.17831 0.30781 0.24492 1.00000
  F5 F 0.56289 0.30781 0.62950 1.00000
  F6 F 0.18767 0.93767 0.25000 1.00000
  F7 F 0.43711 0.06661 0.74492 1.00000
  F8 F 0.82169 0.06661 0.12950 1.00000
  F9 F 0.42666 0.67666 0.75000 1.00000
  F10 F 0.82169 0.69219 0.75508 1.00000
  F11 F 0.43711 0.69219 0.37050 1.00000
  F12 F 0.81233 0.06233 0.75000 1.00000
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