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SiH4F2

Alexandria ALEX

Alex-ID: agm006020719 · Space group: C2 (#5)

Basic Information

Formula
SiH4F2
Alex-ID
agm006020719
Elements
3
Sites
7
Space group
C2 (#5)
Crystal system
monoclinic
Volume
105.14
ų
Cell a
5.8041
Å
Cell b
5.0993
Å
Cell c
4.5871
Å
α angle
90.38
°
β angle
129.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH4F2
Si
1.00 · 14.3%
H
4.00 · 57.1%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3280
eV/atom
Corrected total energy
-30.5193
eV
Raw total energy
-30.5193
eV

Electronic Structure

Indirect band gap
6.1378
eV
Direct band gap
6.5473
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1968_spg5

Decomposition

SiH4F2

Computed at

2023-07-10 10:55:36.731362

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: agm006020719).

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 agm006020719
data_agm006020719
_cell_length_a     5.80411
_cell_length_b     5.09931
_cell_length_c     4.58711
_cell_angle_alpha  90.37679
_cell_angle_beta   129.24508
_cell_angle_gamma  90.00028
_cell_volume       105.13857
_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
  Si1 Si 0.98754 1.00000 0.00000 1.00000
  H1 H 0.11464 0.75150 0.99474 1.00000
  H2 H 0.11990 0.24850 0.00526 1.00000
  H3 H 0.52190 0.47259 0.90165 1.00000
  H4 H 0.62025 0.52741 0.09835 1.00000
  F1 F 0.99876 0.99809 0.36176 1.00000
  F2 F 0.63701 0.00191 0.63824 1.00000
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