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KNbF6

Alexandria ALEX

Alex-ID: agm090366188 · Space group: Imma (#74)

Basic Information

Formula
KNbF6
Alex-ID
agm090366188
Elements
3
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
296.61
ų
Cell a
7.5524
Å
Cell b
7.5524
Å
Cell c
7.5524
Å
α angle
123.02
°
β angle
120.18
°
γ angle
87.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNbF6
K
2.00 · 12.5%
Nb
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-3.4333
eV/atom
Corrected total energy
-94.3230
eV
Raw total energy
-94.3230
eV

Electronic Structure

Indirect band gap
5.1464
eV
Direct band gap
5.1600
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1729_spg1

Decomposition

KNbF6

Computed at

2025-03-15 05:17:47

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: agm090366188).

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 agm090366188
data_agm090366188
_cell_length_a     7.55238
_cell_length_b     7.55238
_cell_length_c     7.55238
_cell_angle_alpha  123.02366
_cell_angle_beta   120.18231
_cell_angle_gamma  87.26376
_cell_volume       296.61399
_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 0.74017 0.75000 0.99017 1.00000
  K2 K 0.25983 0.25000 0.00983 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  F1 F 0.16882 0.43084 0.73798 1.00000
  F2 F 0.54829 0.30633 0.62213 1.00000
  F3 F 0.19286 0.93084 0.26202 1.00000
  F4 F 0.18420 0.42616 0.37787 1.00000
  F5 F 0.80714 0.06916 0.73798 1.00000
  F6 F 0.81580 0.19367 0.24195 1.00000
  F7 F 0.83118 0.56916 0.26202 1.00000
  F8 F 0.45171 0.07384 0.75805 1.00000
  F9 F 0.45171 0.69367 0.37787 1.00000
  F10 F 0.81580 0.57384 0.62213 1.00000
  F11 F 0.18420 0.80633 0.75805 1.00000
  F12 F 0.54829 0.92616 0.24195 1.00000
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