K2U3MnO11
Alexandria ALEXAlex-ID: agm005259590 · 空间群: R-3c (#167)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D11_20_spg161
UMnO4 K2U2O7
2024-10-14 10:15:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259590).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005259590
data_agm005259590
_cell_length_a 6.87185
_cell_length_b 6.87185
_cell_length_c 13.17580
_cell_angle_alpha 74.88393
_cell_angle_beta 74.88393
_cell_angle_gamma 60.00000
_cell_volume 513.82458
_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
K1 K 0.32929 0.32929 0.01214 1.00000
K2 K 0.82929 0.82929 0.51214 1.00000
K3 K 0.67071 0.67071 0.98786 1.00000
K4 K 0.17071 0.17071 0.48786 1.00000
U1 U 0.25000 0.88814 0.25000 1.00000
U2 U 0.61186 0.25000 0.25000 1.00000
U3 U 0.88814 0.61186 0.25000 1.00000
U4 U 0.38814 0.75000 0.75000 1.00000
U5 U 0.11186 0.38814 0.75000 1.00000
U6 U 0.75000 0.11186 0.75000 1.00000
Mn1 Mn 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
O1 O 0.74757 0.20569 0.59827 1.00000
O2 O 0.44847 0.74757 0.59827 1.00000
O3 O 0.20569 0.44847 0.59827 1.00000
O4 O 0.70569 0.24757 0.09827 1.00000
O5 O 0.94847 0.70569 0.09827 1.00000
O6 O 0.24757 0.94847 0.09827 1.00000
O7 O 0.25243 0.79431 0.40173 1.00000
O8 O 0.55153 0.25243 0.40173 1.00000
O9 O 0.79431 0.55153 0.40173 1.00000
O10 O 0.29431 0.75243 0.90173 1.00000
O11 O 0.05153 0.29431 0.90173 1.00000
O12 O 0.75243 0.05153 0.90173 1.00000
O13 O 0.25000 0.49886 0.25000 1.00000
O14 O 0.00114 0.25000 0.25000 1.00000
O15 O 0.49886 0.00114 0.25000 1.00000
O16 O 0.99886 0.75000 0.75000 1.00000
O17 O 0.50114 0.99886 0.75000 1.00000
O18 O 0.75000 0.50114 0.75000 1.00000
O19 O 0.40607 0.40607 0.78178 1.00000
O20 O 0.90607 0.90607 0.28178 1.00000
O21 O 0.59393 0.59393 0.21822 1.00000
O22 O 0.09393 0.09393 0.71822 1.00000
