Navigation

HEAS Data Platform · Materials Science Database

Ni3OF5

Alexandria ALEX

Alex-ID: agm005237003 · Space group: C2/m (#12)

Basic Information

Formula
Ni3OF5
Alex-ID
agm005237003
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.29
ų
Cell a
5.6313
Å
Cell b
5.6313
Å
Cell c
7.2721
Å
α angle
72.78
°
β angle
72.78
°
γ angle
73.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3OF5
Ni
6.00 · 33.3%
O
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-1.8055
eV/atom
Corrected total energy
-91.3234
eV
Raw total energy
-76.9348
eV

Electronic Structure

Indirect band gap
0.2817
eV
Direct band gap
0.5456
eV
DOS at Fermi level
0.3709
Total magnetisation
14.0171
μB

Additional Information

Prototype ID

AB3C5_11_spg12

Decomposition

Ni(OF)2 NiO NiF2

Computed at

2023-05-07 19:27:39.976738

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: agm005237003).

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 agm005237003
data_agm005237003
_cell_length_a     5.63132
_cell_length_b     5.63132
_cell_length_c     7.27208
_cell_angle_alpha  72.78071
_cell_angle_beta   72.78071
_cell_angle_gamma  73.28616
_cell_volume       205.28604
_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 0.32934 0.32934 0.16195 1.00000
  Ni2 Ni 0.33333 0.33333 0.67399 1.00000
  Ni3 Ni 0.66667 0.66667 0.32601 1.00000
  Ni4 Ni 0.67066 0.67066 0.83805 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76972 0.76972 0.03550 1.00000
  O2 O 0.23028 0.23028 0.96450 1.00000
  F1 F 0.36347 0.96878 0.33274 1.00000
  F2 F 0.03122 0.63653 0.66726 1.00000
  F3 F 0.10163 0.10163 0.70014 1.00000
  F4 F 0.43079 0.43079 0.37038 1.00000
  F5 F 0.89837 0.89837 0.29986 1.00000
  F6 F 0.56921 0.56921 0.62962 1.00000
  F7 F 0.30413 0.69587 0.00000 1.00000
  F8 F 0.63653 0.03122 0.66726 1.00000
  F9 F 0.96878 0.36347 0.33274 1.00000
  F10 F 0.69587 0.30413 0.00000 1.00000
Get direct link