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K2NpZn3F12

Alexandria ALEX

Alex-ID: agm004497679 · Space group: R-3m (#166)

Basic Information

Formula
K2NpZn3F12
Alex-ID
agm004497679
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.19
ų
Cell a
7.1043
Å
Cell b
7.1043
Å
Cell c
7.1043
Å
α angle
63.87
°
β angle
63.87
°
γ angle
63.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NpZn3F12
K
2.00 · 11.1%
Np
1.00 · 5.6%
Zn
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-3.0068
eV/atom
Corrected total energy
-90.1493
eV
Raw total energy
-90.1493
eV

Electronic Structure

Indirect band gap
0.1406
eV
Direct band gap
0.1464
eV
DOS at Fermi level
10.9560
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

K2NpF6 ZnF2

Computed at

2022-06-21 13:07:49.641782

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: agm004497679).

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 agm004497679
data_agm004497679
_cell_length_a     7.10432
_cell_length_b     7.10432
_cell_length_c     7.10432
_cell_angle_alpha  63.87203
_cell_angle_beta   63.87203
_cell_angle_gamma  63.87203
_cell_volume       275.18700
_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 0.61256 0.61256 0.61256 1.00000
  K2 K 0.38744 0.38744 0.38744 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  F1 F 0.26837 0.26837 0.88810 1.00000
  F2 F 0.87332 0.87332 0.37720 1.00000
  F3 F 0.37720 0.87332 0.87332 1.00000
  F4 F 0.88810 0.26837 0.26837 1.00000
  F5 F 0.87332 0.37720 0.87332 1.00000
  F6 F 0.26837 0.88810 0.26837 1.00000
  F7 F 0.73163 0.73163 0.11190 1.00000
  F8 F 0.12668 0.12668 0.62280 1.00000
  F9 F 0.62280 0.12668 0.12668 1.00000
  F10 F 0.11190 0.73163 0.73163 1.00000
  F11 F 0.12668 0.62280 0.12668 1.00000
  F12 F 0.73163 0.11190 0.73163 1.00000
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