Sr2UMnO6
Alexandria ALEXAlex-ID: agm005241007 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1462_spg128
Sr3U2Mn3O12 Sr3UO6
2023-05-08 12:01:58.460323
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005241007).
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 agm005241007
data_agm005241007
_cell_length_a 5.97456
_cell_length_b 5.88226
_cell_length_c 10.19284
_cell_angle_alpha 55.04642
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 293.59995
_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 0.54126 0.73789 0.75180 1.00000
Sr2 Sr 0.95874 0.73789 0.25180 1.00000
Sr3 Sr 0.45874 0.26211 0.24820 1.00000
Sr4 Sr 0.04126 0.26211 0.74820 1.00000
U1 U 0.00000 0.00000 0.50000 1.00000
U2 U 0.50000 0.00000 0.00000 1.00000
Mn1 Mn 0.00000 0.50000 0.00000 1.00000
Mn2 Mn 0.50000 0.50000 0.50000 1.00000
O1 O 0.20191 0.32793 0.45708 1.00000
O2 O 0.29809 0.32793 0.95708 1.00000
O3 O 0.02841 0.15550 0.25740 1.00000
O4 O 0.52841 0.84450 0.24260 1.00000
O5 O 0.28271 0.75005 0.54862 1.00000
O6 O 0.71729 0.24995 0.45138 1.00000
O7 O 0.21729 0.75005 0.04862 1.00000
O8 O 0.79809 0.67207 0.54292 1.00000
O9 O 0.70191 0.67207 0.04292 1.00000
O10 O 0.97159 0.84450 0.74260 1.00000
O11 O 0.78271 0.24995 0.95138 1.00000
O12 O 0.47159 0.15550 0.75740 1.00000
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