ScNiH12(OF)6

Alexandria ALEX

Alex-ID: agm006328166 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

ScNiH12(OF)6

Alex-ID

agm006328166

Elements

Sites

Space group

R-3 (#148)

Crystal system

trigonal

Volume

246.87

Å³

Cell a

6.3083

Cell b

6.3083

Cell c

6.3083

α angle

95.82

β angle

95.82

γ angle

95.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ScNiH12(OF)6

1.00 · 3.8%

12.00 · 46.2%

6.00 · 23.1%

Energy & Stability

Energy above hull

0.0468

eV/atom

Formation energy

-1.9059

eV/atom

Corrected total energy

-138.8187

Raw total energy

-132.4410

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.1095

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

ABC6D6E12_0_spg148

Decomposition

Ni(OF)2 NiF2 H3OF ScF3 H2O

Computed at

2025-01-04 06:56:37

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: agm006328166).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006328166
data_agm006328166
_cell_length_a     6.30833
_cell_length_b     6.30833
_cell_length_c     6.30833
_cell_angle_alpha  95.82278
_cell_angle_beta   95.82278
_cell_angle_gamma  95.82278
_cell_volume       246.86773
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.60060 0.80338 0.94594 1.00000
  H2 H 0.30772 0.15263 0.80062 1.00000
  H3 H 0.19938 0.69228 0.84737 1.00000
  H4 H 0.94594 0.60060 0.80338 1.00000
  H5 H 0.84737 0.19938 0.69228 1.00000
  H6 H 0.80338 0.94594 0.60060 1.00000
  H7 H 0.19662 0.05406 0.39940 1.00000
  H8 H 0.15263 0.80062 0.30772 1.00000
  H9 H 0.05406 0.39940 0.19662 1.00000
  H10 H 0.80062 0.30772 0.15263 1.00000
  H11 H 0.69228 0.84737 0.19938 1.00000
  H12 H 0.39940 0.19662 0.05406 1.00000
  O1 O 0.29915 0.09756 0.94406 1.00000
  O2 O 0.05594 0.70085 0.90244 1.00000
  O3 O 0.90244 0.05594 0.70085 1.00000
  O4 O 0.09756 0.94406 0.29915 1.00000
  O5 O 0.94406 0.29915 0.09756 1.00000
  O6 O 0.70085 0.90244 0.05594 1.00000
  F1 F 0.43114 0.65597 0.77941 1.00000
  F2 F 0.77941 0.43114 0.65597 1.00000
  F3 F 0.34403 0.22059 0.56886 1.00000
  F4 F 0.65597 0.77941 0.43114 1.00000
  F5 F 0.22059 0.56886 0.34403 1.00000
  F6 F 0.56886 0.34403 0.22059 1.00000

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