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Hf3Ni(OF)6

Alexandria ALEX

Alex-ID: agm005233109 · Space group: P-1 (#2)

Basic Information

Formula
Hf3Ni(OF)6
Alex-ID
agm005233109
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.93
ų
Cell a
5.8916
Å
Cell b
6.9646
Å
Cell c
7.0217
Å
α angle
111.22
°
β angle
105.50
°
γ angle
107.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ni(OF)6
Hf
3.00 · 18.8%
Ni
1.00 · 6.3%
O
6.00 · 37.5%
F
6.00 · 37.5%

Energy & Stability

Energy above hull
0.4045
eV/atom
Formation energy
-2.8806
eV/atom
Corrected total energy
-120.0064
eV
Raw total energy
-113.6287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
5.8187
Total magnetisation
2.0102
μB

Additional Information

Prototype ID

AB3C6D6_17_spg2

Decomposition

HfOF2 Ni(OF)2 HfO2

Computed at

2023-05-07 10:29:24.834325

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: agm005233109).

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 agm005233109
data_agm005233109
_cell_length_a     5.89163
_cell_length_b     6.96463
_cell_length_c     7.02171
_cell_angle_alpha  111.21803
_cell_angle_beta   105.50242
_cell_angle_gamma  107.14779
_cell_volume       232.93485
_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 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.14492 0.95509 0.78341 1.00000
  O2 O 0.85508 0.04491 0.21659 1.00000
  O3 O 0.67705 0.92593 0.79210 1.00000
  O4 O 0.32295 0.07407 0.20790 1.00000
  O5 O 0.14296 0.30757 0.09290 1.00000
  O6 O 0.85704 0.69243 0.90710 1.00000
  F1 F 0.89983 0.25581 0.67345 1.00000
  F2 F 0.10017 0.74419 0.32655 1.00000
  F3 F 0.64508 0.76295 0.37807 1.00000
  F4 F 0.35492 0.23705 0.62193 1.00000
  F5 F 0.67760 0.33091 0.04248 1.00000
  F6 F 0.32240 0.66909 0.95752 1.00000
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