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K2NiF5

Alexandria ALEX

Alex-ID: agm015492575 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
K2NiF5
Alex-ID
agm015492575
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
487.17
ų
Cell a
5.6992
Å
Cell b
7.3855
Å
Cell c
11.5741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NiF5
K
8.00 · 25.0%
Ni
4.00 · 12.5%
F
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-2.4854
eV/atom
Corrected total energy
-139.8965
eV
Raw total energy
-131.2405
eV

Electronic Structure

Indirect band gap
2.0788
eV
Direct band gap
2.0790
eV
DOS at Fermi level
0.0000
Total magnetisation
11.7835
μB

Additional Information

Prototype ID

AB2C5_16_spg62

Decomposition

K3NiF6 K2NiF6 KNiF3

Computed at

2025-01-09 04:47:06

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: agm015492575).

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 agm015492575
data_agm015492575
_cell_length_a     5.69924
_cell_length_b     7.38548
_cell_length_c     11.57407
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       487.17190
_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 0.75000 0.97856 0.27955 1.00000
  K2 K 0.25000 0.02144 0.72045 1.00000
  K3 K 0.75000 0.47856 0.22045 1.00000
  K4 K 0.25000 0.52144 0.77955 1.00000
  K5 K 0.75000 0.66005 0.58367 1.00000
  K6 K 0.25000 0.33995 0.41633 1.00000
  K7 K 0.75000 0.16005 0.91633 1.00000
  K8 K 0.25000 0.83995 0.08367 1.00000
  Ni1 Ni 0.75000 0.16925 0.56177 1.00000
  Ni2 Ni 0.25000 0.83075 0.43823 1.00000
  Ni3 Ni 0.75000 0.66925 0.93823 1.00000
  Ni4 Ni 0.25000 0.33075 0.06177 1.00000
  F1 F 0.49089 0.67775 0.38539 1.00000
  F2 F 0.99089 0.32225 0.61461 1.00000
  F3 F 0.00911 0.17775 0.11461 1.00000
  F4 F 0.50911 0.82225 0.88539 1.00000
  F5 F 0.50911 0.32225 0.61461 1.00000
  F6 F 0.00911 0.67775 0.38539 1.00000
  F7 F 0.99089 0.82225 0.88539 1.00000
  F8 F 0.49089 0.17775 0.11461 1.00000
  F9 F 0.75000 0.27681 0.41224 1.00000
  F10 F 0.25000 0.72319 0.58776 1.00000
  F11 F 0.75000 0.77681 0.08776 1.00000
  F12 F 0.25000 0.22319 0.91224 1.00000
  F13 F 0.50000 0.00000 0.50000 1.00000
  F14 F 0.00000 0.00000 0.50000 1.00000
  F15 F 0.00000 0.50000 0.00000 1.00000
  F16 F 0.50000 0.50000 0.00000 1.00000
  F17 F 0.25000 0.47232 0.19469 1.00000
  F18 F 0.75000 0.52768 0.80531 1.00000
  F19 F 0.25000 0.97232 0.30531 1.00000
  F20 F 0.75000 0.02768 0.69469 1.00000
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