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HEAS Data Platform · Materials Science Database

K5Np2F12

Alexandria ALEX

Alex-ID: agm005646184 · Space group: C2/m (#12)

Basic Information

Formula
K5Np2F12
Alex-ID
agm005646184
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.21
ų
Cell a
6.5455
Å
Cell b
8.0472
Å
Cell c
8.0472
Å
α angle
61.44
°
β angle
83.65
°
γ angle
83.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Np2F12
K
5.00 · 26.3%
Np
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-3.4170
eV/atom
Corrected total energy
-113.3620
eV
Raw total energy
-113.3620
eV

Electronic Structure

Indirect band gap
0.0152
eV
Direct band gap
0.0152
eV
DOS at Fermi level
15.2364
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A2B5C12_282_spg12

Decomposition

K3NpF7 K3NpF6 KNpF4

Computed at

2023-06-23 08:03:09.490480

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: agm005646184).

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 agm005646184
data_agm005646184
_cell_length_a     6.54548
_cell_length_b     8.04721
_cell_length_c     8.04721
_cell_angle_alpha  61.44417
_cell_angle_beta   83.64704
_cell_angle_gamma  83.64703
_cell_volume       369.20948
_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 0.03880 0.23025 0.23025 1.00000
  K2 K 0.50929 0.36405 0.36405 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.49071 0.63595 0.63595 1.00000
  K5 K 0.96120 0.76975 0.76975 1.00000
  Np1 Np 1.00000 0.74637 0.25363 1.00000
  Np2 Np 0.00000 0.25363 0.74637 1.00000
  F1 F 0.85445 0.06903 0.06903 1.00000
  F2 F 0.19141 0.15568 0.55084 1.00000
  F3 F 0.19141 0.55084 0.15568 1.00000
  F4 F 0.75238 0.10598 0.69462 1.00000
  F5 F 0.75238 0.69462 0.10598 1.00000
  F6 F 0.81118 0.47638 0.47638 1.00000
  F7 F 0.18882 0.52362 0.52362 1.00000
  F8 F 0.24762 0.89402 0.30538 1.00000
  F9 F 0.24762 0.30538 0.89402 1.00000
  F10 F 0.80859 0.84432 0.44916 1.00000
  F11 F 0.80859 0.44916 0.84432 1.00000
  F12 F 0.14555 0.93097 0.93097 1.00000
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