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NiPF6

Alexandria ALEX

Alex-ID: agm003764153 · Space group: P-1 (#2)

Basic Information

Formula
NiPF6
Alex-ID
agm003764153
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
98.78
ų
Cell a
4.8417
Å
Cell b
5.1125
Å
Cell c
5.5684
Å
α angle
57.95
°
β angle
63.00
°
γ angle
61.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPF6
Ni
1.00 · 12.5%
P
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
-2.3826
eV/atom
Corrected total energy
-38.7779
eV
Raw total energy
-36.6139
eV

Electronic Structure

Indirect band gap
1.7442
eV
Direct band gap
1.7662
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC6_266_spg2

Decomposition

Ni3P PF5 NiF2

Computed at

2022-04-20 02:09:34.426436

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: agm003764153).

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 agm003764153
data_agm003764153
_cell_length_a     4.84172
_cell_length_b     5.11252
_cell_length_c     5.56839
_cell_angle_alpha  57.94970
_cell_angle_beta   63.00046
_cell_angle_gamma  61.36422
_cell_volume       98.77547
_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
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  F1 F 0.07742 0.35020 0.79388 1.00000
  F2 F 0.80692 0.08941 0.77299 1.00000
  F3 F 0.66335 0.17280 0.18997 1.00000
  F4 F 0.19308 0.91059 0.22701 1.00000
  F5 F 0.92258 0.64980 0.20612 1.00000
  F6 F 0.33665 0.82720 0.81003 1.00000
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