NiGeH12(OF)6
Alexandria ALEXAlex-ID: agm006332897 · Space group: P2_1/c (#14)
Basic Information
Formula
NiGeH12(OF)6
Alex-ID
agm006332897
Elements
5
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
528.18
ų
Cell a
6.5076
Å
Cell b
9.6107
Å
Cell c
8.5820
Å
α angle
90.00
°
β angle
100.25
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NiGeH12(OF)6
Ni
2.00 · 3.8%
Ge
2.00 · 3.8%
H
24.00 · 46.2%
O
12.00 · 23.1%
F
12.00 · 23.1%
Energy & Stability
Energy above hull
0.0005
eV/atom
Formation energy
-1.7653
eV/atom
Corrected total energy
-266.8956
eV
Raw total energy
-254.1401
eV
Electronic Structure
Indirect band gap
4.2371
eV
Direct band gap
4.2395
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9202
μB
Additional Information
Prototype ID
ABC6D6E12_2_spg14
Decomposition
NiGeH12(OF)6
Computed at
2025-01-29 19:21:36
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: agm006332897).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006332897
data_agm006332897
_cell_length_a 6.50757
_cell_length_b 9.61075
_cell_length_c 8.58204
_cell_angle_alpha 90.00000
_cell_angle_beta 100.24965
_cell_angle_gamma 90.00000
_cell_volume 528.17827
_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 0.50000 0.00000 0.50000 1.00000
Ni2 Ni 0.50000 0.50000 0.00000 1.00000
Ge1 Ge 0.00000 0.00000 0.00000 1.00000
Ge2 Ge 0.00000 0.50000 0.50000 1.00000
H1 H 0.77035 0.21005 0.51282 1.00000
H2 H 0.22965 0.71005 0.98718 1.00000
H3 H 0.22965 0.78995 0.48718 1.00000
H4 H 0.77035 0.28995 0.01282 1.00000
H5 H 0.88277 0.09205 0.62628 1.00000
H6 H 0.11723 0.59205 0.87372 1.00000
H7 H 0.11723 0.90795 0.37372 1.00000
H8 H 0.88277 0.40795 0.12628 1.00000
H9 H 0.73331 0.76927 0.53425 1.00000
H10 H 0.26669 0.26927 0.96575 1.00000
H11 H 0.26669 0.23073 0.46575 1.00000
H12 H 0.73331 0.73073 0.03425 1.00000
H13 H 0.72732 0.82585 0.70794 1.00000
H14 H 0.27268 0.32585 0.79206 1.00000
H15 H 0.27268 0.17415 0.29206 1.00000
H16 H 0.72732 0.67415 0.20794 1.00000
H17 H 0.54891 0.08058 0.81034 1.00000
H18 H 0.45109 0.58058 0.68966 1.00000
H19 H 0.45109 0.91942 0.18966 1.00000
H20 H 0.54891 0.41942 0.31034 1.00000
H21 H 0.31051 0.03906 0.75100 1.00000
H22 H 0.68949 0.53906 0.74900 1.00000
H23 H 0.68949 0.96094 0.24900 1.00000
H24 H 0.31051 0.46094 0.25100 1.00000
O1 O 0.78080 0.10882 0.52898 1.00000
O2 O 0.21920 0.60882 0.97102 1.00000
O3 O 0.21920 0.89118 0.47102 1.00000
O4 O 0.78080 0.39118 0.02898 1.00000
O5 O 0.65099 0.82357 0.59835 1.00000
O6 O 0.34901 0.32357 0.90165 1.00000
O7 O 0.34901 0.17643 0.40165 1.00000
O8 O 0.65099 0.67643 0.09835 1.00000
O9 O 0.44153 0.06370 0.71629 1.00000
O10 O 0.55847 0.56370 0.78371 1.00000
O11 O 0.55847 0.93630 0.28371 1.00000
O12 O 0.44153 0.43630 0.21629 1.00000
F1 F 0.05461 0.04780 0.80438 1.00000
F2 F 0.94539 0.54780 0.69562 1.00000
F3 F 0.94539 0.95220 0.19562 1.00000
F4 F 0.05461 0.45220 0.30438 1.00000
F5 F 0.76220 0.10684 0.96507 1.00000
F6 F 0.23780 0.60684 0.53493 1.00000
F7 F 0.23780 0.89316 0.03493 1.00000
F8 F 0.76220 0.39316 0.46507 1.00000
F9 F 0.84990 0.84834 0.91261 1.00000
F10 F 0.15010 0.34834 0.58739 1.00000
F11 F 0.15010 0.15166 0.08739 1.00000
F12 F 0.84990 0.65166 0.41261 1.00000
