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KNpF6

Alexandria ALEX

Alex-ID: agm015744570 · Space group: C2/c (#15)

Basic Information

Formula
KNpF6
Alex-ID
agm015744570
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
390.85
ų
Cell a
6.5878
Å
Cell b
6.5878
Å
Cell c
11.0610
Å
α angle
74.66
°
β angle
105.34
°
γ angle
121.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNpF6
K
2.00 · 12.5%
Np
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-3.6113
eV/atom
Corrected total energy
-102.9127
eV
Raw total energy
-102.9127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.7381
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC6_49_spg2

Decomposition

KNpF6

Computed at

2025-01-09 18:18:37

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: agm015744570).

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 agm015744570
data_agm015744570
_cell_length_a     6.58781
_cell_length_b     6.58781
_cell_length_c     11.06101
_cell_angle_alpha  74.65900
_cell_angle_beta   105.34100
_cell_angle_gamma  121.29287
_cell_volume       390.85223
_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 0.24709 0.24709 0.25000 1.00000
  K2 K 0.75291 0.75291 0.75000 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  F1 F 0.84439 0.06574 0.08778 1.00000
  F2 F 0.93426 0.15561 0.58778 1.00000
  F3 F 0.55656 0.93665 0.84060 1.00000
  F4 F 0.06335 0.44344 0.34060 1.00000
  F5 F 0.15561 0.93426 0.91222 1.00000
  F6 F 0.06574 0.84439 0.41222 1.00000
  F7 F 0.37147 0.63823 0.07585 1.00000
  F8 F 0.36177 0.62853 0.57585 1.00000
  F9 F 0.44344 0.06335 0.15940 1.00000
  F10 F 0.93665 0.55656 0.65940 1.00000
  F11 F 0.62853 0.36177 0.92415 1.00000
  F12 F 0.63823 0.37147 0.42415 1.00000
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