BaOsF6
Alexandria ALEXAlex-ID: agm078758941 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_64_spg102
BaOsF6
2025-01-09 10:55:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078758941).
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 agm078758941
data_agm078758941
_cell_length_a 5.85356
_cell_length_b 6.32278
_cell_length_c 10.45455
_cell_angle_alpha 90.00000
_cell_angle_beta 123.61268
_cell_angle_gamma 90.00000
_cell_volume 322.23581
_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 0.50000 1.00000
Ba2 Ba 0.00000 0.50000 0.00000 1.00000
Os1 Os 0.50000 0.00000 0.00000 1.00000
Os2 Os 0.50000 0.50000 0.50000 1.00000
F1 F 0.17066 0.45851 0.29122 1.00000
F2 F 0.82934 0.54149 0.70878 1.00000
F3 F 0.82934 0.95851 0.20878 1.00000
F4 F 0.17066 0.04149 0.79122 1.00000
F5 F 0.42938 0.22269 0.56113 1.00000
F6 F 0.57062 0.77731 0.43887 1.00000
F7 F 0.57062 0.72269 0.93887 1.00000
F8 F 0.42938 0.27731 0.06113 1.00000
F9 F 0.28155 0.85416 0.06288 1.00000
F10 F 0.71845 0.14584 0.93712 1.00000
F11 F 0.71845 0.35416 0.43712 1.00000
F12 F 0.28155 0.64584 0.56288 1.00000
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