KPr2RhO6
Alexandria ALEXAlex-ID: agm004969002 · 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_315_spg14
K3Rh3O8 Pr5(RhO6)2 K2O3 Pr2O3
2022-07-30 15:00:32.155006
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004969002).
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 agm004969002
data_agm004969002
_cell_length_a 5.66005
_cell_length_b 6.26356
_cell_length_c 8.81854
_cell_angle_alpha 90.00000
_cell_angle_beta 89.30565
_cell_angle_gamma 90.00000
_cell_volume 312.61223
_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 0.00000 0.00000 1.00000
K2 K 0.00000 0.50000 0.50000 1.00000
Pr1 Pr 0.00888 0.97465 0.28020 1.00000
Pr2 Pr 0.50888 0.52535 0.78020 1.00000
Pr3 Pr 0.99112 0.02535 0.71980 1.00000
Pr4 Pr 0.49112 0.47465 0.21980 1.00000
Rh1 Rh 0.50000 0.00000 0.50000 1.00000
Rh2 Rh 0.00000 0.50000 0.00000 1.00000
O1 O 0.30104 0.65023 0.01429 1.00000
O2 O 0.80104 0.84977 0.51429 1.00000
O3 O 0.69896 0.34977 0.98571 1.00000
O4 O 0.19896 0.15023 0.48571 1.00000
O5 O 0.35347 0.76704 0.36949 1.00000
O6 O 0.85347 0.73296 0.86949 1.00000
O7 O 0.64653 0.23296 0.63051 1.00000
O8 O 0.14653 0.26704 0.13051 1.00000
O9 O 0.86691 0.64301 0.18833 1.00000
O10 O 0.36691 0.85699 0.68833 1.00000
O11 O 0.13309 0.35699 0.81167 1.00000
O12 O 0.63309 0.14301 0.31167 1.00000
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