Navigation

HEAS Data Platform · Materials Science Database

SiNiH12(OF)6

Alexandria ALEX

Alex-ID: agm006333151 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SiNiH12(OF)6
Alex-ID
agm006333151
Elements
5
Sites
26
Space group
R-3m (#166)
Crystal system
trigonal
Volume
299.32
ų
Cell a
8.2241
Å
Cell b
8.2241
Å
Cell c
8.2241
Å
α angle
49.89
°
β angle
49.89
°
γ angle
49.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiNiH12(OF)6
Si
1.00 · 3.8%
Ni
1.00 · 3.8%
H
12.00 · 46.2%
O
6.00 · 23.1%
F
6.00 · 23.1%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.8813
eV/atom
Corrected total energy
-137.2697
eV
Raw total energy
-130.8920
eV

Electronic Structure

Indirect band gap
5.0527
eV
Direct band gap
5.0540
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6D6E12_9_spg148

Decomposition

SiNiH12(OF)6

Computed at

2024-08-25 00:11:34.926621

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: agm006333151).

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 agm006333151
data_agm006333151
_cell_length_a     8.22408
_cell_length_b     8.22408
_cell_length_c     8.22408
_cell_angle_alpha  49.88729
_cell_angle_beta   49.88729
_cell_angle_gamma  49.88729
_cell_volume       299.32156
_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
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.38040 0.04294 0.81495 1.00000
  H2 H 0.81495 0.04294 0.38040 1.00000
  H3 H 0.95706 0.61960 0.18505 1.00000
  H4 H 0.04294 0.81495 0.38040 1.00000
  H5 H 0.61960 0.18505 0.95706 1.00000
  H6 H 0.81495 0.38040 0.04294 1.00000
  H7 H 0.18505 0.61960 0.95706 1.00000
  H8 H 0.38040 0.81495 0.04294 1.00000
  H9 H 0.95706 0.18505 0.61960 1.00000
  H10 H 0.04294 0.38040 0.81495 1.00000
  H11 H 0.18505 0.95706 0.61960 1.00000
  H12 H 0.61960 0.95706 0.18505 1.00000
  O1 O 0.65503 0.09385 0.09385 1.00000
  O2 O 0.90615 0.90615 0.34497 1.00000
  O3 O 0.90615 0.34497 0.90615 1.00000
  O4 O 0.09385 0.65503 0.09385 1.00000
  O5 O 0.09385 0.09385 0.65503 1.00000
  O6 O 0.34497 0.90615 0.90615 1.00000
  F1 F 0.33721 0.68832 0.33721 1.00000
  F2 F 0.68832 0.33721 0.33721 1.00000
  F3 F 0.66279 0.66279 0.31168 1.00000
  F4 F 0.33721 0.33721 0.68832 1.00000
  F5 F 0.31168 0.66279 0.66279 1.00000
  F6 F 0.66279 0.31168 0.66279 1.00000
Get direct link