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GeH2F4

Alexandria ALEX

Alex-ID: agm005995281 · Space group: P-1 (#2)

Basic Information

Formula
GeH2F4
Alex-ID
agm005995281
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.23
ų
Cell a
3.0066
Å
Cell b
6.1863
Å
Cell c
5.6906
Å
α angle
98.22
°
β angle
105.96
°
γ angle
78.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeH2F4
Ge
1.00 · 14.3%
H
2.00 · 28.6%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
-1.9173
eV/atom
Corrected total energy
-30.2000
eV
Raw total energy
-30.1999
eV

Electronic Structure

Indirect band gap
4.5150
eV
Direct band gap
4.9723
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1872_spg2

Decomposition

HF GeF2

Computed at

2023-07-10 07:19:11.632331

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: agm005995281).

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 agm005995281
data_agm005995281
_cell_length_a     3.00658
_cell_length_b     6.18629
_cell_length_c     5.69063
_cell_angle_alpha  98.21582
_cell_angle_beta   105.96281
_cell_angle_gamma  78.34172
_cell_volume       99.23307
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.02254 0.54168 0.46471 1.00000
  H2 H 0.97746 0.45832 0.53529 1.00000
  F1 F 0.19409 0.84331 0.24719 1.00000
  F2 F 0.80591 0.15669 0.75281 1.00000
  F3 F 0.49849 0.82795 0.85894 1.00000
  F4 F 0.50151 0.17205 0.14106 1.00000
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