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Ge2OF2

Alexandria ALEX

Alex-ID: agm002176344 · Space group: C2/m (#12)

Basic Information

Formula
Ge2OF2
Alex-ID
agm002176344
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.15
ų
Cell a
4.9077
Å
Cell b
6.0562
Å
Cell c
6.0562
Å
α angle
84.61
°
β angle
82.19
°
γ angle
82.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2OF2
Ge
4.00 · 40.0%
O
2.00 · 20.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-2.0699
eV/atom
Corrected total energy
-54.7667
eV
Raw total energy
-53.3621
eV

Electronic Structure

Indirect band gap
3.4625
eV
Direct band gap
3.5763
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_6_spg12

Decomposition

GeO2 Ge GeF2

Computed at

2018-06-09 12:59:44

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: agm002176344).

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 agm002176344
data_agm002176344
_cell_length_a     4.90770
_cell_length_b     6.05616
_cell_length_c     6.05616
_cell_angle_alpha  84.61449
_cell_angle_beta   82.18962
_cell_angle_gamma  82.18962
_cell_volume       176.15384
_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 0.50000 0.68352 0.31648 1.00000
  Ge2 Ge 0.50000 0.31648 0.68352 1.00000
  Ge3 Ge 0.97885 0.76902 0.76902 1.00000
  Ge4 Ge 0.02115 0.23098 0.23098 1.00000
  O1 O 0.30022 0.60907 0.60907 1.00000
  O2 O 0.69978 0.39093 0.39093 1.00000
  F1 F 0.19957 0.16076 0.50154 1.00000
  F2 F 0.80043 0.83924 0.49846 1.00000
  F3 F 0.19957 0.50154 0.16076 1.00000
  F4 F 0.80043 0.49846 0.83924 1.00000
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