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NiF

Alexandria ALEX

Alex-ID: agm004444950 · Space group: P4/mmm (#123)

Basic Information

Formula
NiF
Alex-ID
agm004444950
Elements
2
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
191.76
ų
Cell a
8.4864
Å
Cell b
8.4864
Å
Cell c
2.6627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiF
Ni
8.00 · 50.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.9441
eV/atom
Formation energy
-0.6516
eV/atom
Corrected total energy
-68.0617
eV
Raw total energy
-50.7497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5379
Total magnetisation
9.1303
μB

Additional Information

Prototype ID

AB_2604_spg123

Decomposition

NiF2 Ni

Computed at

2022-05-30 04:48:59.990723

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: agm004444950).

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 agm004444950
data_agm004444950
_cell_length_a     8.48635
_cell_length_b     8.48635
_cell_length_c     2.66270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.76269
_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 0.64396 0.64396 0.50000 1.00000
  Ni2 Ni 0.64396 0.35604 0.50000 1.00000
  Ni3 Ni 0.35604 0.64396 0.50000 1.00000
  Ni4 Ni 0.35604 0.35604 0.50000 1.00000
  Ni5 Ni 0.32296 0.00000 0.00000 1.00000
  Ni6 Ni 0.67704 0.00000 0.00000 1.00000
  Ni7 Ni 0.00000 0.67704 0.00000 1.00000
  Ni8 Ni 0.00000 0.32296 0.00000 1.00000
  F1 F 0.84844 0.50000 0.50000 1.00000
  F2 F 0.15156 0.50000 0.50000 1.00000
  F3 F 0.50000 0.15156 0.50000 1.00000
  F4 F 0.50000 0.84844 0.50000 1.00000
  F5 F 0.80511 0.80511 0.00000 1.00000
  F6 F 0.80511 0.19489 0.00000 1.00000
  F7 F 0.19489 0.80511 0.00000 1.00000
  F8 F 0.19489 0.19489 0.00000 1.00000
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