CsSnH3F6
Alexandria ALEXAlex-ID: agm006751925 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D6_118_spg146
SnF2 Cs2H5F7 SnHF3
2024-11-01 20:55:06.380275
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006751925).
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
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# CIF generated by HEAS from Alexandria entry agm006751925
data_agm006751925
_cell_length_a 5.93709
_cell_length_b 5.93709
_cell_length_c 5.93709
_cell_angle_alpha 98.30172
_cell_angle_beta 98.30172
_cell_angle_gamma 98.30172
_cell_volume 201.97554
_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
Cs1 Cs 0.53278 0.53278 0.53278 1.00000
Sn1 Sn 0.01561 0.01561 0.01561 1.00000
H1 H 0.54189 0.17882 0.96565 1.00000
H2 H 0.17882 0.96565 0.54189 1.00000
H3 H 0.96565 0.54189 0.17882 1.00000
F1 F 0.31588 0.97800 0.45746 1.00000
F2 F 0.45746 0.31588 0.97800 1.00000
F3 F 0.94846 0.64730 0.98871 1.00000
F4 F 0.98871 0.94846 0.64730 1.00000
F5 F 0.64730 0.98871 0.94846 1.00000
F6 F 0.97800 0.45746 0.31588 1.00000
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