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Li4NpF8

Alexandria ALEX

Alex-ID: agm003671264 · Space group: F-43m (#216)

Basic Information

Formula
Li4NpF8
Alex-ID
agm003671264
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
160.12
ų
Cell a
6.0952
Å
Cell b
6.0952
Å
Cell c
6.0952
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NpF8
Li
4.00 · 30.8%
Np
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.3009
eV/atom
Formation energy
-3.1464
eV/atom
Corrected total energy
-72.8633
eV
Raw total energy
-72.8633
eV

Electronic Structure

Indirect band gap
0.1053
eV
Direct band gap
0.1380
eV
DOS at Fermi level
10.5166
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB4C8_112_spg216

Decomposition

Li2NpF6 LiF

Computed at

2022-04-20 21:56:37.199530

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: agm003671264).

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 agm003671264
data_agm003671264
_cell_length_a     6.09517
_cell_length_b     6.09517
_cell_length_c     6.09517
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       160.11862
_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
  Li1 Li 0.92722 0.35759 0.35759 1.00000
  Li2 Li 0.35759 0.92722 0.35759 1.00000
  Li3 Li 0.35759 0.35759 0.92722 1.00000
  Li4 Li 0.35759 0.35759 0.35759 1.00000
  Np1 Np 0.75000 0.75000 0.75000 1.00000
  F1 F 0.59151 0.13616 0.13616 1.00000
  F2 F 0.13616 0.59151 0.13616 1.00000
  F3 F 0.13616 0.13616 0.59151 1.00000
  F4 F 0.13616 0.13616 0.13616 1.00000
  F5 F 0.16869 0.61044 0.61044 1.00000
  F6 F 0.61044 0.16869 0.61044 1.00000
  F7 F 0.61044 0.61044 0.16869 1.00000
  F8 F 0.61044 0.61044 0.61044 1.00000
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