BaYMn2O6
Alexandria ALEXAlex-ID: agm005248655 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_3_spg59
YMnO3 BaMnO3
2023-05-08 11:44:50.924234
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248655).
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 agm005248655
data_agm005248655
_cell_length_a 5.57574
_cell_length_b 5.57574
_cell_length_c 7.84380
_cell_angle_alpha 89.68800
_cell_angle_beta 89.68800
_cell_angle_gamma 88.69124
_cell_volume 243.78386
_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 0.75263 0.75263 0.99339 1.00000
Ba2 Ba 0.24737 0.24737 0.00661 1.00000
Y1 Y 0.22940 0.22940 0.50893 1.00000
Y2 Y 0.77060 0.77060 0.49107 1.00000
Mn1 Mn 0.25392 0.75004 0.25832 1.00000
Mn2 Mn 0.24996 0.74608 0.74168 1.00000
Mn3 Mn 0.74608 0.24996 0.74168 1.00000
Mn4 Mn 0.75004 0.25392 0.25832 1.00000
O1 O 0.96506 0.96506 0.24439 1.00000
O2 O 0.03494 0.03494 0.75561 1.00000
O3 O 0.19530 0.80470 0.50000 1.00000
O4 O 0.26700 0.73300 0.00000 1.00000
O5 O 0.45916 0.45916 0.69739 1.00000
O6 O 0.03723 0.46894 0.28713 1.00000
O7 O 0.80470 0.19530 0.50000 1.00000
O8 O 0.73300 0.26700 0.00000 1.00000
O9 O 0.96277 0.53106 0.71287 1.00000
O10 O 0.46894 0.03723 0.28713 1.00000
O11 O 0.54084 0.54084 0.30261 1.00000
O12 O 0.53106 0.96277 0.71287 1.00000
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