Sr3YMn2Nb2O12
Alexandria ALEXAlex-ID: agm010712866 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E12_32_spg1
Sr2MnNbO6 Sr2YNbO6 YMnO3 Sr2Nb2O7 MnO
2024-04-08 04:07:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010712866).
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}
}
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# CIF generated by HEAS from Alexandria entry agm010712866
data_agm010712866
_cell_length_a 5.67291
_cell_length_b 5.81266
_cell_length_c 7.95473
_cell_angle_alpha 90.10614
_cell_angle_beta 89.99152
_cell_angle_gamma 87.60935
_cell_volume 262.07618
_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 0.48708 0.54609 0.74998 1.00000
Sr2 Sr 0.00173 0.03207 0.74900 1.00000
Sr3 Sr 0.50973 0.46246 0.25150 1.00000
Y1 Y 0.99257 0.93613 0.24816 1.00000
Mn1 Mn 0.99927 0.49616 0.00190 1.00000
Mn2 Mn 0.49671 0.00158 0.49685 1.00000
Nb1 Nb 0.00417 0.49520 0.50052 1.00000
Nb2 Nb 0.49447 0.00424 0.00134 1.00000
O1 O 0.72284 0.71501 0.45530 1.00000
O2 O 0.78735 0.18072 0.06005 1.00000
O3 O 0.29699 0.29315 0.96323 1.00000
O4 O 0.19400 0.77787 0.53095 1.00000
O5 O 0.29703 0.30308 0.53449 1.00000
O6 O 0.22028 0.80398 0.97013 1.00000
O7 O 0.71739 0.72049 0.04651 1.00000
O8 O 0.82773 0.20913 0.44075 1.00000
O9 O 0.56606 0.98628 0.75711 1.00000
O10 O 0.92556 0.47593 0.74690 1.00000
O11 O 0.38527 0.01946 0.24703 1.00000
O12 O 0.07376 0.54097 0.24831 1.00000
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