K3PmPr2O6
Alexandria ALEXAlex-ID: agm033423892 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_125_spg2
KPrO2 KPmO2
2024-11-18 05:33:42.547270
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033423892).
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 agm033423892
data_agm033423892
_cell_length_a 8.43338
_cell_length_b 8.43338
_cell_length_c 7.59784
_cell_angle_alpha 74.04666
_cell_angle_beta 74.04666
_cell_angle_gamma 25.03353
_cell_volume 219.40825
_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 0.50000 0.50000 0.00000 1.00000
K2 K 0.83424 0.83424 0.33365 1.00000
K3 K 0.16576 0.16576 0.66635 1.00000
Pm1 Pm 0.50000 0.50000 0.50000 1.00000
Pr1 Pr 0.83392 0.83392 0.83174 1.00000
Pr2 Pr 0.16608 0.16608 0.16826 1.00000
O1 O 0.34809 0.34809 0.61251 1.00000
O2 O 0.67907 0.67907 0.94862 1.00000
O3 O 0.65191 0.65191 0.38749 1.00000
O4 O 0.01190 0.01190 0.28638 1.00000
O5 O 0.98810 0.98810 0.71362 1.00000
O6 O 0.32093 0.32093 0.05138 1.00000
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