Ca3SnF6
Alexandria ALEXAlex-ID: agm005258259 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_834_spg148
Sn CaF2
2023-04-21 07:56:25.542280
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005258259).
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 agm005258259
data_agm005258259
_cell_length_a 3.34556
_cell_length_b 7.71178
_cell_length_c 8.03195
_cell_angle_alpha 120.84841
_cell_angle_beta 73.66177
_cell_angle_gamma 97.68950
_cell_volume 170.71131
_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
Ca1 Ca 0.50000 0.00000 0.50000 1.00000
Ca2 Ca 0.00000 0.50000 0.50000 1.00000
Ca3 Ca 0.00000 0.50000 0.00000 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
F1 F 0.35422 0.54832 0.72047 1.00000
F2 F 0.64578 0.45168 0.27953 1.00000
F3 F 0.92243 0.82864 0.55119 1.00000
F4 F 0.07757 0.17136 0.44881 1.00000
F5 F 0.46186 0.72133 0.17398 1.00000
F6 F 0.53814 0.27867 0.82602 1.00000
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