SiH3F
Alexandria ALEXAlex-ID: agm005232603 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_9665_spg14
SiH4 SiH4F2 Si
2023-05-08 01:17:35.287162
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232603).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005232603
data_agm005232603
_cell_length_a 8.02296
_cell_length_b 4.85580
_cell_length_c 8.62169
_cell_angle_alpha 64.60117
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 303.41756
_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 0.22875 0.10644 0.08969 1.00000
Si2 Si 0.72875 0.89356 0.41031 1.00000
Si3 Si 0.77125 0.89356 0.91031 1.00000
Si4 Si 0.27125 0.10644 0.58969 1.00000
H1 H 0.21666 0.78624 0.22125 1.00000
H2 H 0.71666 0.21376 0.27875 1.00000
H3 H 0.78334 0.21376 0.77875 1.00000
H4 H 0.28334 0.78624 0.72125 1.00000
H5 H 0.11401 0.31496 0.12274 1.00000
H6 H 0.61401 0.68504 0.37726 1.00000
H7 H 0.88599 0.68504 0.87726 1.00000
H8 H 0.38599 0.31496 0.62274 1.00000
H9 H 0.09697 0.22070 0.56127 1.00000
H10 H 0.59697 0.77930 0.93873 1.00000
H11 H 0.90303 0.77930 0.43873 1.00000
H12 H 0.40303 0.22070 0.06127 1.00000
F1 F 0.16852 0.10529 0.90765 1.00000
F2 F 0.66852 0.89471 0.59235 1.00000
F3 F 0.83148 0.89471 0.09235 1.00000
F4 F 0.33148 0.10529 0.40765 1.00000
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