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Ni(O3F)2

Alexandria ALEX

Alex-ID: agm005774557 · Space group: C2/m (#12)

Basic Information

Formula
Ni(O3F)2
Alex-ID
agm005774557
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.65
ų
Cell a
3.1229
Å
Cell b
6.0401
Å
Cell c
6.0727
Å
α angle
108.45
°
β angle
90.60
°
γ angle
90.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(O3F)2
Ni
1.00 · 11.1%
O
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1828
eV/atom
Formation energy
-0.7182
eV/atom
Corrected total energy
-44.8382
eV
Raw total energy
-38.4604
eV

Electronic Structure

Indirect band gap
2.2967
eV
Direct band gap
2.2973
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9824
μB

Additional Information

Prototype ID

AB2C6_74_spg12

Decomposition

Ni(OF)2 NiO8 O2F

Computed at

2023-07-09 01:06:48.391876

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: agm005774557).

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 agm005774557
data_agm005774557
_cell_length_a     3.12291
_cell_length_b     6.04009
_cell_length_c     6.07275
_cell_angle_alpha  108.44509
_cell_angle_beta   90.59731
_cell_angle_gamma  90.60266
_cell_volume       108.64595
_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 0.00000 0.00000 0.00000 1.00000
  O1 O 0.90743 0.53099 0.29336 1.00000
  O2 O 0.09257 0.46901 0.70664 1.00000
  O3 O 0.88940 0.68801 0.68799 1.00000
  O4 O 0.90777 0.29149 0.52928 1.00000
  O5 O 0.09223 0.70851 0.47072 1.00000
  O6 O 0.11060 0.31199 0.31201 1.00000
  F1 F 0.49997 0.87180 0.12641 1.00000
  F2 F 0.50003 0.12820 0.87359 1.00000
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