SnHF3
Alexandria ALEXAlex-ID: agm080349081 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_9681_spg62
SnHF3
2025-02-26 19:53:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080349081).
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 agm080349081
data_agm080349081
_cell_length_a 4.64623
_cell_length_b 7.89824
_cell_length_c 8.24188
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 302.45246
_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
Sn1 Sn 0.19072 0.26028 0.19243 1.00000
Sn2 Sn 0.30928 0.73972 0.69243 1.00000
Sn3 Sn 0.69072 0.23972 0.80757 1.00000
Sn4 Sn 0.80928 0.76028 0.30757 1.00000
H1 H 0.59671 0.44145 0.48013 1.00000
H2 H 0.90329 0.55855 0.98013 1.00000
H3 H 0.09671 0.05855 0.51987 1.00000
H4 H 0.40329 0.94145 0.01987 1.00000
F1 F 0.04024 0.59604 0.07767 1.00000
F2 F 0.45976 0.40396 0.57767 1.00000
F3 F 0.54024 0.90396 0.92233 1.00000
F4 F 0.95976 0.09604 0.42233 1.00000
F5 F 0.26964 0.27517 0.91607 1.00000
F6 F 0.73036 0.77517 0.58393 1.00000
F7 F 0.23036 0.72483 0.41607 1.00000
F8 F 0.76964 0.22483 0.08393 1.00000
F9 F 0.25296 0.01085 0.63611 1.00000
F10 F 0.75296 0.48915 0.36389 1.00000
F11 F 0.74704 0.51085 0.86389 1.00000
F12 F 0.24704 0.98915 0.13611 1.00000
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