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NiGeH12(OF)6

Alexandria ALEX

Alex-ID: agm005275095 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
NiGeH12(OF)6
Alex-ID
agm005275095
Elements
5
Sites
26
Space group
R-3 (#148)
Crystal system
trigonal
Volume
306.60
ų
Cell a
8.4431
Å
Cell b
8.4431
Å
Cell c
8.4431
Å
α angle
48.20
°
β angle
48.20
°
γ angle
48.20
°

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
0.0168
eV/atom
Formation energy
-1.7490
eV/atom
Corrected total energy
-133.0242
eV
Raw total energy
-126.6464
eV

Electronic Structure

Indirect band gap
4.3476
eV
Direct band gap
4.3510
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6D6E12_9_spg148

Decomposition

NiGeH12(OF)6

Computed at

2023-05-10 19:04:16.307663

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: agm005275095).

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 agm005275095
data_agm005275095
_cell_length_a     8.44311
_cell_length_b     8.44311
_cell_length_c     8.44311
_cell_angle_alpha  48.20292
_cell_angle_beta   48.20292
_cell_angle_gamma  48.20292
_cell_volume       306.59625
_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 0.64827 0.21082 0.90759 1.00000
  H2 H 0.15963 0.59917 0.01430 1.00000
  H3 H 0.98570 0.84037 0.40083 1.00000
  H4 H 0.90759 0.64827 0.21082 1.00000
  H5 H 0.40083 0.98570 0.84037 1.00000
  H6 H 0.21082 0.90759 0.64827 1.00000
  H7 H 0.78918 0.09241 0.35173 1.00000
  H8 H 0.59917 0.01430 0.15963 1.00000
  H9 H 0.09241 0.35173 0.78918 1.00000
  H10 H 0.01430 0.15963 0.59917 1.00000
  H11 H 0.84037 0.40083 0.98570 1.00000
  H12 H 0.35173 0.78918 0.09241 1.00000
  O1 O 0.34170 0.86462 0.94517 1.00000
  O2 O 0.05483 0.65830 0.13538 1.00000
  O3 O 0.13538 0.05483 0.65830 1.00000
  O4 O 0.86462 0.94517 0.34170 1.00000
  O5 O 0.94517 0.34170 0.86462 1.00000
  O6 O 0.65830 0.13538 0.05483 1.00000
  F1 F 0.61586 0.72199 0.30383 1.00000
  F2 F 0.30383 0.61586 0.72199 1.00000
  F3 F 0.27801 0.69617 0.38414 1.00000
  F4 F 0.72199 0.30383 0.61586 1.00000
  F5 F 0.69617 0.38414 0.27801 1.00000
  F6 F 0.38414 0.27801 0.69617 1.00000
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