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GeH6F12

Alexandria ALEX

Alex-ID: agm007348111 · Space group: P-1 (#2)

Basic Information

Formula
GeH6F12
Alex-ID
agm007348111
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
240.03
ų
Cell a
6.2474
Å
Cell b
5.6018
Å
Cell c
6.9612
Å
α angle
86.46
°
β angle
81.77
°
γ angle
85.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeH6F12
Ge
1.00 · 5.3%
H
6.00 · 31.6%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-1.8655
eV/atom
Corrected total energy
-76.5471
eV
Raw total energy
-76.5471
eV

Electronic Structure

Indirect band gap
0.9311
eV
Direct band gap
0.9381
eV
DOS at Fermi level
-0.1500
Total magnetisation
2.1755
μB

Additional Information

Prototype ID

AB6C12_113_spg2

Decomposition

HF8 GeF4 HF

Computed at

2024-03-15 23:08:37.323268

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: agm007348111).

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 agm007348111
data_agm007348111
_cell_length_a     6.24745
_cell_length_b     5.60182
_cell_length_c     6.96122
_cell_angle_alpha  86.46172
_cell_angle_beta   81.77471
_cell_angle_gamma  85.41009
_cell_volume       240.03088
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13929 0.15163 0.35138 1.00000
  H2 H 0.23675 0.29370 0.73510 1.00000
  H3 H 0.33726 0.76811 0.20151 1.00000
  H4 H 0.86071 0.84837 0.64862 1.00000
  H5 H 0.76325 0.70630 0.26490 1.00000
  H6 H 0.66274 0.23189 0.79849 1.00000
  F1 F 0.35798 0.29963 0.60456 1.00000
  F2 F 0.42287 0.61193 0.20763 1.00000
  F3 F 0.92019 0.74883 0.53880 1.00000
  F4 F 0.64202 0.70037 0.39544 1.00000
  F5 F 0.57713 0.38807 0.79237 1.00000
  F6 F 0.07981 0.25117 0.46120 1.00000
  F7 F 0.19192 0.83483 0.84278 1.00000
  F8 F 0.20333 0.99664 0.18104 1.00000
  F9 F 0.10130 0.28745 0.88152 1.00000
  F10 F 0.80808 0.16517 0.15722 1.00000
  F11 F 0.79667 0.00336 0.81896 1.00000
  F12 F 0.89870 0.71255 0.11848 1.00000
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