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HEAS Data Platform · Materials Science Database

Ni3OF5

Alexandria ALEX

Alex-ID: agm005223053 · Space group: C2/m (#12)

Basic Information

Formula
Ni3OF5
Alex-ID
agm005223053
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.28
ų
Cell a
5.6300
Å
Cell b
5.6300
Å
Cell c
7.2739
Å
α angle
72.85
°
β angle
72.85
°
γ angle
73.18
°

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
0.0933
eV/atom
Formation energy
-1.8067
eV/atom
Corrected total energy
-91.3463
eV
Raw total energy
-76.9577
eV

Electronic Structure

Indirect band gap
0.5970
eV
Direct band gap
0.6097
eV
DOS at Fermi level
-0.2179
Total magnetisation
14.0016
μB

Additional Information

Prototype ID

AB3C5_11_spg12

Decomposition

Ni(OF)2 NiO NiF2

Computed at

2023-05-07 19:43:55.969062

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: agm005223053).

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 agm005223053
data_agm005223053
_cell_length_a     5.63004
_cell_length_b     5.63004
_cell_length_c     7.27386
_cell_angle_alpha  72.85494
_cell_angle_beta   72.85494
_cell_angle_gamma  73.17975
_cell_volume       205.28486
_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 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.84097 0.84097 0.16210 1.00000
  Ni4 Ni 0.83596 0.83596 0.67129 1.00000
  Ni5 Ni 0.16404 0.16404 0.32871 1.00000
  Ni6 Ni 0.15903 0.15903 0.83790 1.00000
  O1 O 0.93260 0.93260 0.86910 1.00000
  O2 O 0.06740 0.06740 0.13090 1.00000
  F1 F 0.53185 0.13938 0.16781 1.00000
  F2 F 0.19794 0.80206 0.50000 1.00000
  F3 F 0.26554 0.26554 0.53510 1.00000
  F4 F 0.60472 0.60472 0.20135 1.00000
  F5 F 0.39528 0.39528 0.79865 1.00000
  F6 F 0.73446 0.73446 0.46490 1.00000
  F7 F 0.46815 0.86062 0.83219 1.00000
  F8 F 0.80206 0.19794 0.50000 1.00000
  F9 F 0.13938 0.53185 0.16781 1.00000
  F10 F 0.86062 0.46815 0.83219 1.00000
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