BaIr(OsO4)2
Alexandria ALEXAlex-ID: agm004884945 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_208_spg12
OsO3 Ba2(OsO3)3 IrO2
2023-01-01 22:25:18.502613
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004884945).
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 agm004884945
data_agm004884945
_cell_length_a 5.00643
_cell_length_b 5.00643
_cell_length_c 8.12662
_cell_angle_alpha 95.05406
_cell_angle_beta 95.05406
_cell_angle_gamma 74.72621
_cell_volume 195.28293
_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
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Os1 Os 0.63200 0.63200 0.20839 1.00000
Os2 Os 0.36800 0.36800 0.79161 1.00000
O1 O 0.72856 0.14987 0.80743 1.00000
O2 O 0.76152 0.76152 0.03745 1.00000
O3 O 0.65281 0.65281 0.43256 1.00000
O4 O 0.34719 0.34719 0.56744 1.00000
O5 O 0.23848 0.23848 0.96255 1.00000
O6 O 0.14987 0.72856 0.80743 1.00000
O7 O 0.85013 0.27144 0.19257 1.00000
O8 O 0.27144 0.85013 0.19257 1.00000
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