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Sn2GeF6

Alexandria ALEX

Alex-ID: agm005707938 · Space group: P-1 (#2)

Basic Information

Formula
Sn2GeF6
Alex-ID
agm005707938
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
347.66
ų
Cell a
7.3760
Å
Cell b
12.5031
Å
Cell c
10.9749
Å
α angle
50.49
°
β angle
42.50
°
γ angle
30.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2GeF6
Sn
4.00 · 22.2%
Ge
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5319
eV/atom
Corrected total energy
-87.8670
eV
Raw total energy
-87.8670
eV

Electronic Structure

Indirect band gap
3.5919
eV
Direct band gap
3.6482
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2337_spg2

Decomposition

Sn2GeF6

Computed at

2023-07-12 10:16:46.184511

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: agm005707938).

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 agm005707938
data_agm005707938
_cell_length_a     7.37599
_cell_length_b     12.50307
_cell_length_c     10.97495
_cell_angle_alpha  50.48570
_cell_angle_beta   42.49858
_cell_angle_gamma  30.56100
_cell_volume       347.66446
_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
  Sn1 Sn 0.19871 0.58371 0.76553 1.00000
  Sn2 Sn 0.79019 0.09634 0.23188 1.00000
  Sn3 Sn 0.80129 0.41629 0.23447 1.00000
  Sn4 Sn 0.20981 0.90366 0.76812 1.00000
  Ge1 Ge 0.28543 0.22984 0.71248 1.00000
  Ge2 Ge 0.71457 0.77016 0.28752 1.00000
  F1 F 0.45798 0.62061 0.77841 1.00000
  F2 F 0.26092 0.29138 0.24241 1.00000
  F3 F 0.54202 0.37939 0.22159 1.00000
  F4 F 0.73908 0.70862 0.75759 1.00000
  F5 F 0.64577 0.83649 0.44351 1.00000
  F6 F 0.76864 0.68602 0.03324 1.00000
  F7 F 0.35423 0.16351 0.55649 1.00000
  F8 F 0.23136 0.31398 0.96676 1.00000
  F9 F 0.98302 0.83993 0.08540 1.00000
  F10 F 0.18807 0.06389 0.29698 1.00000
  F11 F 0.01698 0.16007 0.91460 1.00000
  F12 F 0.81193 0.93611 0.70302 1.00000
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