ZnGeH12(OF)6
Alexandria ALEXAlex-ID: agm006332227 · Space group: P-3 (#147)
Basic Information
Formula
ZnGeH12(OF)6
Alex-ID
agm006332227
Elements
5
Sites
78
Space group
P-3 (#147)
Crystal system
trigonal
Volume
806.44
ų
Cell a
9.7230
Å
Cell b
9.7230
Å
Cell c
9.8503
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnGeH12(OF)6
Zn
3.00 · 3.8%
Ge
3.00 · 3.8%
H
36.00 · 46.2%
O
18.00 · 23.1%
F
18.00 · 23.1%
Energy & Stability
Energy above hull
0.0017
eV/atom
Formation energy
-1.8163
eV/atom
Corrected total energy
-390.8069
eV
Raw total energy
-378.1656
eV
Electronic Structure
Indirect band gap
4.3538
eV
Direct band gap
4.3569
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC6D6E12_10_spg147
Decomposition
ZnGeH12(OF)6
Computed at
2024-09-26 07:27:52.802937
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: agm006332227).
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 agm006332227
data_agm006332227
_cell_length_a 9.72295
_cell_length_b 9.72295
_cell_length_c 9.85026
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 806.44445
_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
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Zn2 Zn 0.66667 0.33333 0.31770 1.00000
Zn3 Zn 0.33333 0.66667 0.68230 1.00000
Ge1 Ge 0.00000 0.00000 0.50000 1.00000
Ge2 Ge 0.66667 0.33333 0.82021 1.00000
Ge3 Ge 0.33333 0.66667 0.17979 1.00000
H1 H 0.83722 0.01954 0.78150 1.00000
H2 H 0.18231 0.16278 0.78150 1.00000
H3 H 0.98046 0.81769 0.78150 1.00000
H4 H 0.16278 0.98046 0.21850 1.00000
H5 H 0.81769 0.83722 0.21850 1.00000
H6 H 0.01954 0.18231 0.21850 1.00000
H7 H 0.83571 0.13488 0.89505 1.00000
H8 H 0.29916 0.16429 0.89505 1.00000
H9 H 0.86512 0.70084 0.89505 1.00000
H10 H 0.16429 0.86512 0.10495 1.00000
H11 H 0.70084 0.83571 0.10495 1.00000
H12 H 0.13488 0.29916 0.10495 1.00000
H13 H 0.68688 0.17445 0.54005 1.00000
H14 H 0.48757 0.31312 0.54005 1.00000
H15 H 0.82555 0.51243 0.54005 1.00000
H16 H 0.31312 0.82555 0.45995 1.00000
H17 H 0.51243 0.68688 0.45995 1.00000
H18 H 0.17445 0.48757 0.45995 1.00000
H19 H 0.80245 0.16891 0.42900 1.00000
H20 H 0.36646 0.19755 0.42900 1.00000
H21 H 0.83109 0.63354 0.42900 1.00000
H22 H 0.19755 0.83109 0.57100 1.00000
H23 H 0.63354 0.80245 0.57100 1.00000
H24 H 0.16891 0.36646 0.57100 1.00000
H25 H 0.48849 0.02742 0.22459 1.00000
H26 H 0.53893 0.51151 0.22459 1.00000
H27 H 0.97258 0.46107 0.22459 1.00000
H28 H 0.51151 0.97258 0.77541 1.00000
H29 H 0.46107 0.48849 0.77541 1.00000
H30 H 0.02742 0.53893 0.77541 1.00000
H31 H 0.50544 0.14476 0.10395 1.00000
H32 H 0.63932 0.49456 0.10395 1.00000
H33 H 0.85524 0.36068 0.10395 1.00000
H34 H 0.49456 0.85524 0.89605 1.00000
H35 H 0.36068 0.50544 0.89605 1.00000
H36 H 0.14476 0.63932 0.89605 1.00000
O1 O 0.84018 0.03698 0.88000 1.00000
O2 O 0.19680 0.15982 0.88000 1.00000
O3 O 0.96302 0.80320 0.88000 1.00000
O4 O 0.15982 0.96302 0.12000 1.00000
O5 O 0.80320 0.84018 0.12000 1.00000
O6 O 0.03698 0.19680 0.12000 1.00000
O7 O 0.70744 0.17853 0.44186 1.00000
O8 O 0.47109 0.29256 0.44186 1.00000
O9 O 0.82147 0.52891 0.44186 1.00000
O10 O 0.29256 0.82147 0.55814 1.00000
O11 O 0.52891 0.70744 0.55814 1.00000
O12 O 0.17853 0.47109 0.55814 1.00000
O13 O 0.55226 0.13598 0.18931 1.00000
O14 O 0.58372 0.44774 0.18931 1.00000
O15 O 0.86402 0.41628 0.18931 1.00000
O16 O 0.44774 0.86402 0.81069 1.00000
O17 O 0.41628 0.55226 0.81069 1.00000
O18 O 0.13598 0.58372 0.81069 1.00000
F1 F 0.13403 0.16905 0.60740 1.00000
F2 F 0.03502 0.86597 0.60740 1.00000
F3 F 0.83095 0.96498 0.60740 1.00000
F4 F 0.86597 0.83095 0.39260 1.00000
F5 F 0.96498 0.13403 0.39260 1.00000
F6 F 0.16905 0.03502 0.39260 1.00000
F7 F 0.63063 0.16475 0.71063 1.00000
F8 F 0.53412 0.36937 0.71063 1.00000
F9 F 0.83525 0.46588 0.71063 1.00000
F10 F 0.36937 0.83525 0.28937 1.00000
F11 F 0.46588 0.63063 0.28937 1.00000
F12 F 0.16475 0.53412 0.28937 1.00000
F13 F 0.49558 0.20131 0.92523 1.00000
F14 F 0.70573 0.50442 0.92523 1.00000
F15 F 0.79869 0.29427 0.92523 1.00000
F16 F 0.50442 0.79869 0.07477 1.00000
F17 F 0.29427 0.49558 0.07477 1.00000
F18 F 0.20131 0.70573 0.07477 1.00000
