Ba3OsO8
Alexandria ALEXAlex-ID: agm005963615 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_421_spg5
BaO3 Ba2OsO6 BaO
2023-09-12 02:55:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963615).
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 agm005963615
data_agm005963615
_cell_length_a 5.44725
_cell_length_b 7.76267
_cell_length_c 5.66242
_cell_angle_alpha 68.60918
_cell_angle_beta 90.00039
_cell_angle_gamma 114.11274
_cell_volume 200.33795
_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 0.70329 0.47719 0.67927 1.00000
Ba2 Ba 0.29672 0.52281 0.15645 1.00000
Ba3 Ba 0.50000 1.00000 0.42631 1.00000
Os1 Os 0.00000 0.00000 0.91781 1.00000
O1 O 0.22243 0.17868 0.06029 1.00000
O2 O 0.77744 0.13479 0.84075 1.00000
O3 O 0.77755 0.82133 0.23896 1.00000
O4 O 0.22255 0.86521 0.97558 1.00000
O5 O 0.77764 0.81693 0.77554 1.00000
O6 O 0.24660 0.59802 0.61928 1.00000
O7 O 0.22237 0.18307 0.59247 1.00000
O8 O 0.75340 0.40198 0.21729 1.00000
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