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K3NpF6

Alexandria ALEX

Alex-ID: agm005962812 · Space group: P2_1/c (#14)

Basic Information

Formula
K3NpF6
Alex-ID
agm005962812
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
407.06
ų
Cell a
6.4923
Å
Cell b
6.7439
Å
Cell c
9.2991
Å
α angle
90.00
°
β angle
88.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3NpF6
K
6.00 · 30.0%
Np
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-3.3252
eV/atom
Corrected total energy
-116.0451
eV
Raw total energy
-116.0451
eV

Electronic Structure

Indirect band gap
0.2098
eV
Direct band gap
0.2098
eV
DOS at Fermi level
11.9751
Total magnetisation
8.0010
μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

K3NpF6

Computed at

2023-09-15 03:07:56

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: agm005962812).

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 agm005962812
data_agm005962812
_cell_length_a     6.49230
_cell_length_b     6.74389
_cell_length_c     9.29910
_cell_angle_alpha  90.00000
_cell_angle_beta   88.83398
_cell_angle_gamma  90.00000
_cell_volume       407.06186
_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 0.51694 0.94769 0.75990 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.48306 0.05231 0.24010 1.00000
  K4 K 0.01694 0.55231 0.25990 1.00000
  K5 K 0.00000 0.00000 0.50000 1.00000
  K6 K 0.98306 0.44769 0.74010 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  F1 F 0.71040 0.17875 0.94866 1.00000
  F2 F 0.67341 0.22458 0.58167 1.00000
  F3 F 0.62504 0.42944 0.27194 1.00000
  F4 F 0.37496 0.57056 0.72806 1.00000
  F5 F 0.32659 0.77542 0.41833 1.00000
  F6 F 0.28960 0.82125 0.05134 1.00000
  F7 F 0.21040 0.32125 0.44866 1.00000
  F8 F 0.17341 0.27542 0.08167 1.00000
  F9 F 0.12504 0.07056 0.77194 1.00000
  F10 F 0.87496 0.92944 0.22806 1.00000
  F11 F 0.82659 0.72458 0.91833 1.00000
  F12 F 0.78960 0.67875 0.55134 1.00000
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