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GeOF

Alexandria ALEX

Alex-ID: agm005693733 · Space group: P-1 (#2)

Basic Information

Formula
GeOF
Alex-ID
agm005693733
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
197.37
ų
Cell a
7.1495
Å
Cell b
5.7341
Å
Cell c
5.0788
Å
α angle
88.26
°
β angle
103.54
°
γ angle
78.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeOF
Ge
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-2.1322
eV/atom
Corrected total energy
-69.5709
eV
Raw total energy
-66.7617
eV

Electronic Structure

Indirect band gap
2.7305
eV
Direct band gap
2.8813
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11060_spg2

Decomposition

GeO2 GeF2

Computed at

2023-06-18 06:42:00.896368

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: agm005693733).

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 agm005693733
data_agm005693733
_cell_length_a     7.14953
_cell_length_b     5.73410
_cell_length_c     5.07875
_cell_angle_alpha  88.26202
_cell_angle_beta   103.54128
_cell_angle_gamma  78.06936
_cell_volume       197.36903
_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 0.41653 0.27653 0.32864 1.00000
  Ge2 Ge 0.58346 0.72344 0.67140 1.00000
  Ge3 Ge 0.91489 0.20610 0.56125 1.00000
  Ge4 Ge 0.08510 0.79390 0.43872 1.00000
  O1 O 0.98716 0.90270 0.72184 1.00000
  O2 O 0.32953 0.63606 0.49590 1.00000
  O3 O 0.01285 0.09729 0.27814 1.00000
  O4 O 0.67045 0.36395 0.50409 1.00000
  F1 F 0.04921 0.39079 0.75489 1.00000
  F2 F 0.95081 0.60925 0.24507 1.00000
  F3 F 0.59129 0.88399 0.33813 1.00000
  F4 F 0.40872 0.11601 0.66193 1.00000
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