SiH18C2N8(OF3)2
Alexandria ALEXAlex-ID: agm003245212 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6E8F18_0_spg2
H4NF HCNO SiH7N2F5 SiH12C2(NF)6 SiO2 N2
2021-12-17 23:12:09.957177
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003245212).
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 agm003245212
data_agm003245212
_cell_length_a 6.55428
_cell_length_b 6.75448
_cell_length_c 8.14167
_cell_angle_alpha 110.21714
_cell_angle_beta 96.68801
_cell_angle_gamma 89.19691
_cell_volume 335.79635
_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
C1 C 0.52527 0.76004 0.51978 1.00000
C2 C 0.47473 0.23996 0.48022 1.00000
F1 F 0.96320 0.02810 0.21267 1.00000
F2 F 0.03680 0.97190 0.78733 1.00000
F3 F 0.86801 0.76086 0.92388 1.00000
F4 F 0.13199 0.23914 0.07612 1.00000
F5 F 0.22768 0.87591 0.02417 1.00000
F6 F 0.77232 0.12409 0.97583 1.00000
H1 H 0.54252 0.90447 0.78678 1.00000
H2 H 0.45748 0.09553 0.21322 1.00000
H3 H 0.29255 0.85686 0.67315 1.00000
H4 H 0.70745 0.14314 0.32685 1.00000
H5 H 0.83221 0.81631 0.61831 1.00000
H6 H 0.16779 0.18369 0.38169 1.00000
H7 H 0.77551 0.68462 0.38887 1.00000
H8 H 0.22449 0.31538 0.61113 1.00000
H9 H 0.46938 0.63027 0.25311 1.00000
H10 H 0.53062 0.36973 0.74689 1.00000
H11 H 0.12814 0.54129 0.29994 1.00000
H12 H 0.87186 0.45871 0.70006 1.00000
H13 H 0.12689 0.78582 0.29811 1.00000
H14 H 0.87311 0.21418 0.70189 1.00000
H15 H 0.24891 0.59324 0.92050 1.00000
H16 H 0.75109 0.40676 0.07950 1.00000
H17 H 0.22285 0.36839 0.93623 1.00000
H18 H 0.77715 0.63161 0.06377 1.00000
N1 N 0.44736 0.84096 0.67271 1.00000
N2 N 0.55264 0.15904 0.32729 1.00000
N3 N 0.72760 0.74517 0.51139 1.00000
N4 N 0.27240 0.25483 0.48861 1.00000
N5 N 0.40026 0.68790 0.36671 1.00000
N6 N 0.59974 0.31210 0.63329 1.00000
N7 N 0.18650 0.69128 0.36574 1.00000
N8 N 0.81350 0.30872 0.63426 1.00000
O1 O 0.26987 0.44174 0.86142 1.00000
O2 O 0.73013 0.55826 0.13858 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
