BaZn3Sn2F12
Alexandria ALEXAlex-ID: agm030408926 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_24_spg166
ZnF2 BaZn2F6 SnF2
2025-01-07 07:32:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030408926).
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 agm030408926
data_agm030408926
_cell_length_a 7.14868
_cell_length_b 7.14868
_cell_length_c 7.14868
_cell_angle_alpha 64.02611
_cell_angle_beta 64.02611
_cell_angle_gamma 64.02611
_cell_volume 281.22367
_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 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.00000 0.50000 0.00000 1.00000
Zn2 Zn 0.50000 0.00000 0.00000 1.00000
Zn3 Zn 0.00000 0.00000 0.50000 1.00000
Sn1 Sn 0.63125 0.63125 0.63125 1.00000
Sn2 Sn 0.36875 0.36875 0.36875 1.00000
F1 F 0.25966 0.25966 0.88450 1.00000
F2 F 0.83741 0.83741 0.45873 1.00000
F3 F 0.83741 0.45873 0.83741 1.00000
F4 F 0.25966 0.88450 0.25966 1.00000
F5 F 0.45873 0.83741 0.83741 1.00000
F6 F 0.88450 0.25966 0.25966 1.00000
F7 F 0.74034 0.74034 0.11550 1.00000
F8 F 0.16259 0.16259 0.54127 1.00000
F9 F 0.16259 0.54127 0.16259 1.00000
F10 F 0.74034 0.11550 0.74034 1.00000
F11 F 0.54127 0.16259 0.16259 1.00000
F12 F 0.11550 0.74034 0.74034 1.00000
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