U2Mn6HO
Alexandria ALEXAlex-ID: agm007336024 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_224_spg148
UMn UH3 UO2 Mn
2024-03-16 10:06:43.030293
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007336024).
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 agm007336024
data_agm007336024
_cell_length_a 6.20701
_cell_length_b 6.20701
_cell_length_c 6.20701
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 169.09529
_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
U1 U 0.25000 0.25000 0.25000 1.00000
U2 U 0.75000 0.75000 0.75000 1.00000
Mn1 Mn 0.24342 0.75658 0.75658 1.00000
Mn2 Mn 0.24342 0.24342 0.75658 1.00000
Mn3 Mn 0.75658 0.24342 0.24342 1.00000
Mn4 Mn 0.24342 0.75658 0.24342 1.00000
Mn5 Mn 0.75658 0.75658 0.24342 1.00000
Mn6 Mn 0.75658 0.24342 0.75658 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
O1 O 0.50000 0.50000 0.50000 1.00000
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