NdY3Mn4O12
Alexandria ALEXAlex-ID: agm011686515 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_7_spg6
YMnO3 NdMnO3
2024-05-10 07:30:46.342905
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011686515).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm011686515
data_agm011686515
_cell_length_a 7.53881
_cell_length_b 5.37453
_cell_length_c 5.90784
_cell_angle_alpha 90.05850
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 239.37111
_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
Nd1 Nd 0.50000 0.51738 0.57787 1.00000
Y1 Y 0.50000 0.98162 0.08083 1.00000
Y2 Y 0.00000 0.48210 0.41630 1.00000
Y3 Y 0.00000 0.01798 0.91906 1.00000
Mn1 Mn 0.75308 0.99944 0.49809 1.00000
Mn2 Mn 0.24867 0.50141 0.00098 1.00000
Mn3 Mn 0.24692 0.99944 0.49809 1.00000
Mn4 Mn 0.75133 0.50141 0.00098 1.00000
O1 O 0.80746 0.20481 0.17569 1.00000
O2 O 0.19284 0.29713 0.67341 1.00000
O3 O 0.30356 0.80069 0.82931 1.00000
O4 O 0.70180 0.70607 0.31842 1.00000
O5 O 0.69644 0.80069 0.82931 1.00000
O6 O 0.29820 0.70607 0.31842 1.00000
O7 O 0.19254 0.20481 0.17569 1.00000
O8 O 0.80716 0.29713 0.67341 1.00000
O9 O 0.50000 0.38455 0.97072 1.00000
O10 O 0.50000 0.09924 0.45999 1.00000
O11 O 0.00000 0.61679 0.03936 1.00000
O12 O 0.00000 0.88123 0.54408 1.00000
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