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NpF5

Alexandria ALEX

Alex-ID: agm003299074 · Space group: Pmma (#51)

Basic Information

Formula
NpF5
Alex-ID
agm003299074
Elements
2
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
170.94
ų
Cell a
3.5566
Å
Cell b
6.1575
Å
Cell c
7.8059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpF5
Np
2.00 · 16.7%
F
10.00 · 83.3%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
-3.4460
eV/atom
Corrected total energy
-81.4385
eV
Raw total energy
-81.4385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.9907
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB5_81_spg51

Decomposition

NpF5

Computed at

2022-01-17 14:08:28.727125

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: agm003299074).

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 agm003299074
data_agm003299074
_cell_length_a     3.55656
_cell_length_b     6.15748
_cell_length_c     7.80586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.94417
_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
  Np1 Np 0.00000 0.81392 0.25000 1.00000
  Np2 Np 0.00000 0.18608 0.75000 1.00000
  F1 F 0.00000 0.48463 0.25000 1.00000
  F2 F 0.00000 0.51537 0.75000 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.00000 0.00000 0.50000 1.00000
  F5 F 0.50000 0.05257 0.25000 1.00000
  F6 F 0.50000 0.94743 0.75000 1.00000
  F7 F 0.50000 0.70998 0.08707 1.00000
  F8 F 0.50000 0.29002 0.91293 1.00000
  F9 F 0.50000 0.70998 0.41293 1.00000
  F10 F 0.50000 0.29002 0.58707 1.00000
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