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HfNi(OF)6

Alexandria ALEX

Alex-ID: agm005279684 · Space group: R-3 (#148)

Basic Information

Formula
HfNi(OF)6
Alex-ID
agm005279684
Elements
4
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
203.47
ų
Cell a
5.9222
Å
Cell b
5.9222
Å
Cell c
5.9222
Å
α angle
83.05
°
β angle
83.05
°
γ angle
83.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNi(OF)6
Hf
1.00 · 7.1%
Ni
1.00 · 7.1%
O
6.00 · 42.9%
F
6.00 · 42.9%

Energy & Stability

Energy above hull
0.9314
eV/atom
Formation energy
-1.1298
eV/atom
Corrected total energy
-69.8264
eV
Raw total energy
-63.4487
eV

Electronic Structure

Indirect band gap
0.2296
eV
Direct band gap
0.3460
eV
DOS at Fermi level
1.6283
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC6D6_46_spg148

Decomposition

Ni(OF)2 NiO8 O2F HfF4

Computed at

2023-05-06 20:39:18.298189

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: agm005279684).

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 agm005279684
data_agm005279684
_cell_length_a     5.92216
_cell_length_b     5.92216
_cell_length_c     5.92216
_cell_angle_alpha  83.05332
_cell_angle_beta   83.05332
_cell_angle_gamma  83.05332
_cell_volume       203.46875
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  O1 O 0.57445 0.79404 0.44468 1.00000
  O2 O 0.44468 0.57445 0.79404 1.00000
  O3 O 0.79404 0.44468 0.57445 1.00000
  O4 O 0.42555 0.20596 0.55532 1.00000
  O5 O 0.55532 0.42555 0.20596 1.00000
  O6 O 0.20596 0.55532 0.42555 1.00000
  F1 F 0.13917 0.81929 0.74116 1.00000
  F2 F 0.74116 0.13917 0.81929 1.00000
  F3 F 0.81929 0.74116 0.13917 1.00000
  F4 F 0.86083 0.18071 0.25884 1.00000
  F5 F 0.25884 0.86083 0.18071 1.00000
  F6 F 0.18071 0.25884 0.86083 1.00000
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