SiH14(O2F3)2
Alexandria ALEXAlex-ID: agm005287176 · Space group: P2_1/c (#14)
Basic Information
Formula
SiH14(O2F3)2
Alex-ID
agm005287176
Elements
4
Sites
50
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
501.30
ų
Cell a
6.2247
Å
Cell b
13.6122
Å
Cell c
6.3732
Å
α angle
90.00
°
β angle
111.83
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SiH14(O2F3)2
Si
2.00 · 4.0%
H
28.00 · 56.0%
O
8.00 · 16.0%
F
12.00 · 24.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7076
eV/atom
Corrected total energy
-243.6490
eV
Raw total energy
-238.0307
eV
Electronic Structure
Indirect band gap
7.0982
eV
Direct band gap
7.1143
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C6D14_5_spg14
Decomposition
SiH14(O2F3)2
Computed at
2022-12-16 08:15:12.903518
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: agm005287176).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005287176
data_agm005287176
_cell_length_a 6.22474
_cell_length_b 13.61218
_cell_length_c 6.37324
_cell_angle_alpha 90.00000
_cell_angle_beta 111.82924
_cell_angle_gamma 90.00000
_cell_volume 501.29718
_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 0.00000 0.50000 0.50000 1.00000
Si2 Si 0.00000 0.00000 0.00000 1.00000
H1 H 0.73194 0.04155 0.48392 1.00000
H2 H 0.26806 0.54155 0.01608 1.00000
H3 H 0.26806 0.95845 0.51608 1.00000
H4 H 0.73194 0.45845 0.98392 1.00000
H5 H 0.70144 0.07367 0.22485 1.00000
H6 H 0.29856 0.57367 0.27515 1.00000
H7 H 0.29856 0.92633 0.77515 1.00000
H8 H 0.70144 0.42633 0.72485 1.00000
H9 H 0.75732 0.15983 0.44199 1.00000
H10 H 0.24268 0.65983 0.05801 1.00000
H11 H 0.24268 0.84017 0.55801 1.00000
H12 H 0.75732 0.34017 0.94199 1.00000
H13 H 0.95398 0.28725 0.55026 1.00000
H14 H 0.04602 0.78725 0.94974 1.00000
H15 H 0.04602 0.71275 0.44974 1.00000
H16 H 0.95398 0.21275 0.05026 1.00000
H17 H 0.98981 0.19742 0.72246 1.00000
H18 H 0.01019 0.69742 0.77754 1.00000
H19 H 0.01019 0.80258 0.27754 1.00000
H20 H 0.98981 0.30258 0.22246 1.00000
H21 H 0.36935 0.17761 0.61032 1.00000
H22 H 0.63065 0.67761 0.88968 1.00000
H23 H 0.63065 0.82239 0.38968 1.00000
H24 H 0.36935 0.32239 0.11032 1.00000
H25 H 0.41926 0.16273 0.73243 1.00000
H26 H 0.58074 0.66273 0.76757 1.00000
H27 H 0.58074 0.83727 0.26757 1.00000
H28 H 0.41926 0.33727 0.23243 1.00000
O1 O 0.66915 0.09294 0.36351 1.00000
O2 O 0.33085 0.59294 0.13649 1.00000
O3 O 0.33085 0.90706 0.63649 1.00000
O4 O 0.66915 0.40706 0.86351 1.00000
O5 O 0.87487 0.23306 0.59575 1.00000
O6 O 0.12513 0.73306 0.90425 1.00000
O7 O 0.12513 0.76694 0.40425 1.00000
O8 O 0.87487 0.26694 0.09575 1.00000
F1 F 0.07803 0.38126 0.45894 1.00000
F2 F 0.92197 0.88126 0.04106 1.00000
F3 F 0.92197 0.61874 0.54106 1.00000
F4 F 0.07803 0.11874 0.95894 1.00000
F5 F 0.25553 0.54335 0.49261 1.00000
F6 F 0.74447 0.04335 0.00739 1.00000
F7 F 0.74447 0.45665 0.50739 1.00000
F8 F 0.25553 0.95665 0.99261 1.00000
F9 F 0.12751 0.48302 0.78675 1.00000
F10 F 0.87249 0.98302 0.71325 1.00000
F11 F 0.87249 0.51698 0.21325 1.00000
F12 F 0.12751 0.01698 0.28675 1.00000
