Sr3YZr2Mn2O12
Alexandria ALEXAlex-ID: agm011037014 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E12_32_spg1
YMnO3 SrMnO3 SrZrO3
2024-05-10 07:47:08.829075
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011037014).
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 agm011037014
data_agm011037014
_cell_length_a 5.63738
_cell_length_b 5.77697
_cell_length_c 7.97032
_cell_angle_alpha 89.63681
_cell_angle_beta 90.12680
_cell_angle_gamma 88.26882
_cell_volume 259.44479
_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
Sr1 Sr 0.51118 0.46192 0.75186 1.00000
Sr2 Sr 0.99345 0.97023 0.75037 1.00000
Sr3 Sr 0.49348 0.53256 0.24796 1.00000
Y1 Y 0.00736 0.06267 0.24048 1.00000
Zr1 Zr 0.99872 0.50736 0.49989 1.00000
Zr2 Zr 0.50144 0.99497 0.99893 1.00000
Mn1 Mn 0.99956 0.50212 0.00131 1.00000
Mn2 Mn 0.50269 0.00021 0.49569 1.00000
O1 O 0.28037 0.25963 0.45228 1.00000
O2 O 0.19751 0.81415 0.06104 1.00000
O3 O 0.71029 0.69236 0.96918 1.00000
O4 O 0.77009 0.21274 0.53026 1.00000
O5 O 0.70305 0.72593 0.53404 1.00000
O6 O 0.79643 0.19287 0.97841 1.00000
O7 O 0.27639 0.29292 0.03920 1.00000
O8 O 0.21577 0.79915 0.44923 1.00000
O9 O 0.43669 0.01110 0.73718 1.00000
O10 O 0.06751 0.51785 0.75575 1.00000
O11 O 0.60359 0.98648 0.26239 1.00000
O12 O 0.93443 0.46278 0.24455 1.00000
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