Ba3Sr3Mn2IrO12
Alexandria ALEXAlex-ID: agm010810366 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D3E12_2_spg8
Sr16Mn8O29 Ba2SrIrO6 Ba4Mn3O10 Ba6Mn2IrO12 Ir
2024-05-04 17:47:51.932600
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010810366).
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 agm010810366
data_agm010810366
_cell_length_a 7.06112
_cell_length_b 7.06112
_cell_length_c 10.73268
_cell_angle_alpha 56.80368
_cell_angle_beta 56.80368
_cell_angle_gamma 47.88576
_cell_volume 317.84865
_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 0.68120 0.68120 0.34227 1.00000
Ba2 Ba 0.35822 0.35822 0.99616 1.00000
Ba3 Ba 0.64625 0.64625 0.99868 1.00000
Sr1 Sr 0.03092 0.03092 0.65650 1.00000
Sr2 Sr 0.31262 0.31262 0.65509 1.00000
Sr3 Sr 0.96464 0.96464 0.34851 1.00000
Mn1 Mn 0.67068 0.67068 0.66071 1.00000
Mn2 Mn 0.32661 0.32661 0.34194 1.00000
Ir1 Ir 0.00250 0.00250 0.99874 1.00000
O1 O 0.82809 0.82809 0.65826 1.00000
O2 O 0.15344 0.15344 0.00302 1.00000
O3 O 0.47912 0.47912 0.34060 1.00000
O4 O 0.17128 0.17128 0.34082 1.00000
O5 O 0.51001 0.51001 0.66966 1.00000
O6 O 0.85379 0.85379 0.98920 1.00000
O7 O 0.84921 0.32699 0.83212 1.00000
O8 O 0.15954 0.67788 0.16416 1.00000
O9 O 0.49614 0.00084 0.50364 1.00000
O10 O 0.00084 0.49614 0.50364 1.00000
O11 O 0.32699 0.84921 0.83212 1.00000
O12 O 0.67788 0.15954 0.16416 1.00000
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