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SrGe2F6

Alexandria ALEX

Alex-ID: agm097432166 · Space group: P-1 (#2)

Basic Information

Formula
SrGe2F6
Alex-ID
agm097432166
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.98
ų
Cell a
4.4374
Å
Cell b
4.4361
Å
Cell c
8.5969
Å
α angle
86.23
°
β angle
103.39
°
γ angle
87.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGe2F6
Sr
1.00 · 11.1%
Ge
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-3.0408
eV/atom
Corrected total energy
-46.8148
eV
Raw total energy
-46.8148
eV

Electronic Structure

Indirect band gap
4.7143
eV
Direct band gap
4.7599
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_55_spg2

Decomposition

SrGe2F6

Computed at

2025-04-06 22:33:40

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: agm097432166).

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 agm097432166
data_agm097432166
_cell_length_a     4.43738
_cell_length_b     4.43612
_cell_length_c     8.59694
_cell_angle_alpha  86.23399
_cell_angle_beta   103.39309
_cell_angle_gamma  87.56181
_cell_volume       163.97957
_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
  Sr1 Sr 0.49997 0.50000 0.13889 1.00000
  Ge1 Ge 0.98463 0.19081 0.81613 1.00000
  Ge2 Ge 0.01541 0.80922 0.46162 1.00000
  F1 F 0.90721 0.43940 0.98303 1.00000
  F2 F 0.73483 0.53025 0.49736 1.00000
  F3 F 0.09294 0.56041 0.29489 1.00000
  F4 F 0.26513 0.46987 0.78040 1.00000
  F5 F 0.67797 0.99450 0.28819 1.00000
  F6 F 0.32192 0.00554 0.98950 1.00000
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