BaLi2OsO6
Alexandria ALEXAlex-ID: agm004968280 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1520_spg44
Li5OsO6 Ba2LiOsO6 LiO8 OsO4
2022-07-25 09:39:07.111733
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004968280).
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 agm004968280
data_agm004968280
_cell_length_a 5.27102
_cell_length_b 5.44486
_cell_length_c 6.08140
_cell_angle_alpha 116.59395
_cell_angle_beta 116.17253
_cell_angle_gamma 90.00000
_cell_volume 135.76261
_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 0.50000 0.00000 0.00000 1.00000
Li1 Li 0.16771 0.27198 0.54395 1.00000
Li2 Li 0.83229 0.72802 0.45605 1.00000
Os1 Os 0.00000 0.50000 0.00000 1.00000
O1 O 0.40702 0.60182 0.20364 1.00000
O2 O 0.00627 0.13706 0.75589 1.00000
O3 O 0.99373 0.38117 0.24411 1.00000
O4 O 0.00627 0.61883 0.75589 1.00000
O5 O 0.99373 0.86294 0.24411 1.00000
O6 O 0.59298 0.39818 0.79636 1.00000
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