K2Pu2Mn3O10
Alexandria ALEXAlex-ID: agm009089902 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3D10_2_spg139
KPuO3 Mn3O4
2024-07-04 13:30:47.026191
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009089902).
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 agm009089902
data_agm009089902
_cell_length_a 14.77697
_cell_length_b 14.77697
_cell_length_c 14.77697
_cell_angle_alpha 165.01370
_cell_angle_beta 165.01370
_cell_angle_gamma 21.25514
_cell_volume 215.72874
_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 0.29253 0.29253 0.00000 1.00000
K2 K 0.70747 0.70747 0.00000 1.00000
Pu1 Pu 0.43084 0.43084 0.00000 1.00000
Pu2 Pu 0.56916 0.56916 0.00000 1.00000
Mn1 Mn 0.13596 0.13596 0.00000 1.00000
Mn2 Mn 0.86404 0.86404 0.00000 1.00000
Mn3 Mn 0.00000 0.00000 0.00000 1.00000
O1 O 0.62251 0.12251 0.50000 1.00000
O2 O 0.12251 0.62251 0.50000 1.00000
O3 O 0.37749 0.87749 0.50000 1.00000
O4 O 0.87749 0.37749 0.50000 1.00000
O5 O 0.19696 0.19696 0.00000 1.00000
O6 O 0.80304 0.80304 0.00000 1.00000
O7 O 0.50000 0.00000 0.50000 1.00000
O8 O 0.93516 0.93516 0.00000 1.00000
O9 O 0.06484 0.06484 0.00000 1.00000
O10 O 0.00000 0.50000 0.50000 1.00000
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