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Ge2O4F

Alexandria ALEX

Alex-ID: agm005999224 · Space group: Fdd2 (#43)

Basic Information

Formula
Ge2O4F
Alex-ID
agm005999224
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
173.93
ų
Cell a
6.1494
Å
Cell b
6.1530
Å
Cell c
6.4413
Å
α angle
100.46
°
β angle
100.44
°
γ angle
128.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2O4F
Ge
4.00 · 28.6%
O
8.00 · 57.1%
F
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2983
eV/atom
Formation energy
-1.7592
eV/atom
Corrected total energy
-85.6044
eV
Raw total energy
-79.9861
eV

Electronic Structure

Indirect band gap
0.5968
eV
Direct band gap
0.6485
eV
DOS at Fermi level
-0.3613
Total magnetisation
2.0420
μB

Additional Information

Prototype ID

AB2C4_1894_spg43

Decomposition

O2F GeO2 GeF4

Computed at

2023-10-14 08:56:05

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: agm005999224).

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 agm005999224
data_agm005999224
_cell_length_a     6.14941
_cell_length_b     6.15295
_cell_length_c     6.44126
_cell_angle_alpha  100.46354
_cell_angle_beta   100.43841
_cell_angle_gamma  128.29950
_cell_volume       173.92831
_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 0.60573 0.86510 0.32678 1.00000
  Ge2 Ge 0.53683 0.27706 0.67316 1.00000
  Ge3 Ge 0.11505 0.35564 0.82684 1.00000
  Ge4 Ge 0.52720 0.28696 0.17324 1.00000
  O1 O 0.92252 0.47151 0.69251 1.00000
  O2 O 0.53278 0.14659 0.90471 1.00000
  O3 O 0.77986 0.23120 0.30747 1.00000
  O4 O 0.39662 0.28290 0.40474 1.00000
  O5 O 0.88147 0.99433 0.59477 1.00000
  O6 O 0.24425 0.63144 0.09476 1.00000
  O7 O 0.72175 0.67250 0.19263 1.00000
  O8 O 0.48139 0.52980 0.80761 1.00000
  F1 F 0.37802 0.87666 0.50032 1.00000
  F2 F 0.12653 0.12834 0.00046 1.00000
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