Ge7F16
Alexandria ALEXAlex-ID: agm005272583 · Space group: Cc (#9)
Basic Information
Formula
Ge7F16
Alex-ID
agm005272583
Elements
2
Sites
46
Space group
Cc (#9)
Crystal system
monoclinic
Volume
747.22
ų
Cell a
10.0499
Å
Cell b
10.0499
Å
Cell c
10.4203
Å
α angle
88.64
°
β angle
88.64
°
γ angle
45.25
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ge7F16
Ge
14.00 · 30.4%
F
32.00 · 69.6%
Energy & Stability
Energy above hull
0.0021
eV/atom
Formation energy
-2.4899
eV/atom
Corrected total energy
-224.6358
eV
Raw total energy
-224.6358
eV
Electronic Structure
Indirect band gap
4.3587
eV
Direct band gap
4.3637
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A7B16_4_spg9
Decomposition
Ge5F12 GeF2
Computed at
2022-12-14 23:57:22.532939
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: agm005272583).
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 agm005272583
data_agm005272583
_cell_length_a 10.04992
_cell_length_b 10.04992
_cell_length_c 10.42034
_cell_angle_alpha 88.64276
_cell_angle_beta 88.64276
_cell_angle_gamma 45.25167
_cell_volume 747.21907
_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
Ge1 Ge 0.92598 0.78146 0.01762 1.00000
Ge2 Ge 0.78146 0.92598 0.51762 1.00000
Ge3 Ge 0.72977 0.40967 0.59882 1.00000
Ge4 Ge 0.40967 0.72977 0.09882 1.00000
Ge5 Ge 0.27960 0.54625 0.39144 1.00000
Ge6 Ge 0.54625 0.27960 0.89144 1.00000
Ge7 Ge 0.32701 0.22626 0.18404 1.00000
Ge8 Ge 0.22626 0.32701 0.68404 1.00000
Ge9 Ge 0.22849 0.03561 0.45735 1.00000
Ge10 Ge 0.03561 0.22849 0.95735 1.00000
Ge11 Ge 0.76863 0.64842 0.29756 1.00000
Ge12 Ge 0.64842 0.76863 0.79756 1.00000
Ge13 Ge 0.19063 0.80917 0.76092 1.00000
Ge14 Ge 0.80917 0.19063 0.26092 1.00000
F1 F 0.97930 0.86664 0.81033 1.00000
F2 F 0.86664 0.97930 0.31033 1.00000
F3 F 0.06922 0.05219 0.81202 1.00000
F4 F 0.05219 0.06922 0.31202 1.00000
F5 F 0.31087 0.57059 0.72144 1.00000
F6 F 0.57059 0.31087 0.22144 1.00000
F7 F 0.27878 0.72623 0.92936 1.00000
F8 F 0.72623 0.27878 0.42936 1.00000
F9 F 0.09854 0.89769 0.60055 1.00000
F10 F 0.89769 0.09854 0.10055 1.00000
F11 F 0.39777 0.76030 0.71839 1.00000
F12 F 0.76030 0.39777 0.21839 1.00000
F13 F 0.77107 0.78287 0.64870 1.00000
F14 F 0.78287 0.77107 0.14870 1.00000
F15 F 0.19784 0.47808 0.25555 1.00000
F16 F 0.47808 0.19784 0.75555 1.00000
F17 F 0.02847 0.67322 0.47457 1.00000
F18 F 0.67322 0.02847 0.97457 1.00000
F19 F 0.38074 0.33535 0.48458 1.00000
F20 F 0.33535 0.38074 0.98458 1.00000
F21 F 0.21726 0.20264 0.34433 1.00000
F22 F 0.20264 0.21726 0.84433 1.00000
F23 F 0.64490 0.60437 0.49262 1.00000
F24 F 0.60437 0.64490 0.99262 1.00000
F25 F 0.66969 0.87761 0.39876 1.00000
F26 F 0.87761 0.66969 0.89876 1.00000
F27 F 0.51460 0.80030 0.24582 1.00000
F28 F 0.80030 0.51460 0.74582 1.00000
F29 F 0.09904 0.34619 0.10314 1.00000
F30 F 0.34619 0.09904 0.60314 1.00000
F31 F 0.99312 0.26783 0.53756 1.00000
F32 F 0.26783 0.99312 0.03756 1.00000
