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NiGeH12(OF)6

Alexandria ALEX

Alex-ID: agm005241591 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
NiGeH12(OF)6
Alex-ID
agm005241591
Elements
5
Sites
26
Space group
R-3 (#148)
Crystal system
trigonal
Volume
263.39
ų
Cell a
6.4557
Å
Cell b
6.4557
Å
Cell c
6.4557
Å
α angle
96.52
°
β angle
96.52
°
γ angle
96.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiGeH12(OF)6
Ni
1.00 · 3.8%
Ge
1.00 · 3.8%
H
12.00 · 46.2%
O
6.00 · 23.1%
F
6.00 · 23.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7658
eV/atom
Corrected total energy
-133.4605
eV
Raw total energy
-127.0827
eV

Electronic Structure

Indirect band gap
4.3463
eV
Direct band gap
4.5962
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9839
μB

Additional Information

Prototype ID

ABC6D6E12_0_spg148

Decomposition

NiGeH12(OF)6

Computed at

2023-05-10 12:45:16.727943

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: agm005241591).

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 agm005241591
data_agm005241591
_cell_length_a     6.45575
_cell_length_b     6.45575
_cell_length_c     6.45575
_cell_angle_alpha  96.52478
_cell_angle_beta   96.52478
_cell_angle_gamma  96.52478
_cell_volume       263.38861
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  H1 H 0.19197 0.05741 0.39921 1.00000
  H2 H 0.80881 0.18254 0.69296 1.00000
  H3 H 0.30704 0.19119 0.81746 1.00000
  H4 H 0.39921 0.19197 0.05741 1.00000
  H5 H 0.81746 0.30704 0.19119 1.00000
  H6 H 0.05741 0.39921 0.19197 1.00000
  H7 H 0.94259 0.60079 0.80803 1.00000
  H8 H 0.18254 0.69296 0.80881 1.00000
  H9 H 0.60079 0.80803 0.94259 1.00000
  H10 H 0.69296 0.80881 0.18254 1.00000
  H11 H 0.19119 0.81746 0.30704 1.00000
  H12 H 0.80803 0.94259 0.60079 1.00000
  O1 O 0.88327 0.05869 0.70317 1.00000
  O2 O 0.29683 0.11673 0.94131 1.00000
  O3 O 0.94131 0.29683 0.11673 1.00000
  O4 O 0.05869 0.70317 0.88327 1.00000
  O5 O 0.70317 0.88327 0.05869 1.00000
  O6 O 0.11673 0.94131 0.29683 1.00000
  F1 F 0.32694 0.27968 0.56948 1.00000
  F2 F 0.56948 0.32694 0.27968 1.00000
  F3 F 0.72032 0.43052 0.67306 1.00000
  F4 F 0.27968 0.56948 0.32694 1.00000
  F5 F 0.43052 0.67306 0.72032 1.00000
  F6 F 0.67306 0.72032 0.43052 1.00000
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