Ba2SnF6
Alexandria ALEXAlex-ID: agm097127533 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_69_spg139
BaSnF4 BaF2
2025-04-06 22:57:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097127533).
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 agm097127533
data_agm097127533
_cell_length_a 4.40179
_cell_length_b 4.71799
_cell_length_c 9.00727
_cell_angle_alpha 76.08696
_cell_angle_beta 81.74860
_cell_angle_gamma 88.82743
_cell_volume 179.67271
_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
Ba1 Ba 0.79072 0.79453 0.03296 1.00000
Ba2 Ba 0.19634 0.17432 0.36881 1.00000
Sn1 Sn 0.39750 0.46545 0.73708 1.00000
F1 F 0.30302 0.46224 0.98389 1.00000
F2 F 0.65347 0.23787 0.52933 1.00000
F3 F 0.34121 0.01473 0.83782 1.00000
F4 F 0.74471 0.21574 0.19946 1.00000
F5 F 0.83956 0.40469 0.81765 1.00000
F6 F 0.23346 0.73042 0.24299 1.00000
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