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HEAS Data Platform · Materials Science Database

K3NiF6

Alexandria ALEX

Alex-ID: agm016493582 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
K3NiF6
Alex-ID
agm016493582
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
349.74
ų
Cell a
5.9500
Å
Cell b
6.6990
Å
Cell c
8.7743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3NiF6
K
6.00 · 30.0%
Ni
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-2.5913
eV/atom
Corrected total energy
-87.0543
eV
Raw total energy
-82.7263
eV

Electronic Structure

Indirect band gap
2.2628
eV
Direct band gap
2.2792
eV
DOS at Fermi level
0.0000
Total magnetisation
5.7368
μB

Additional Information

Prototype ID

AB3C6_272_spg14

Decomposition

K3NiF6

Computed at

2025-02-07 02:39:54

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: agm016493582).

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 agm016493582
data_agm016493582
_cell_length_a     5.94998
_cell_length_b     6.69899
_cell_length_c     8.77435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.73549
_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 0.00000 0.29852 0.50000 1.00000
  K2 K 0.50000 0.70148 0.00000 1.00000
  K3 K 0.50000 0.19430 0.22082 1.00000
  K4 K 0.00000 0.80570 0.72082 1.00000
  K5 K 0.50000 0.19430 0.77918 1.00000
  K6 K 0.00000 0.80570 0.27918 1.00000
  Ni1 Ni 0.50000 0.79012 0.50000 1.00000
  Ni2 Ni 0.00000 0.20988 0.00000 1.00000
  F1 F 0.50000 0.79575 0.28259 1.00000
  F2 F 0.50000 0.79575 0.71741 1.00000
  F3 F 0.00000 0.20425 0.21741 1.00000
  F4 F 0.00000 0.20425 0.78259 1.00000
  F5 F 0.27350 0.99762 0.50000 1.00000
  F6 F 0.72650 0.99762 0.50000 1.00000
  F7 F 0.26530 0.59558 0.50000 1.00000
  F8 F 0.73470 0.59558 0.50000 1.00000
  F9 F 0.76530 0.40442 0.00000 1.00000
  F10 F 0.23470 0.40442 0.00000 1.00000
  F11 F 0.22650 0.00238 0.00000 1.00000
  F12 F 0.77350 0.00238 0.00000 1.00000
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