Y5(RhO6)2
Alexandria ALEXAlex-ID: agm005682113 · 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
A2B5C12_320_spg12
Y2Rh2O7 Y2O3 YO2
2023-06-26 02:31:17.791380
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682113).
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 agm005682113
data_agm005682113
_cell_length_a 5.94378
_cell_length_b 6.86887
_cell_length_c 7.29989
_cell_angle_alpha 105.49866
_cell_angle_beta 90.00000
_cell_angle_gamma 115.63651
_cell_volume 256.62014
_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
Y1 Y 0.30229 0.60458 0.63975 1.00000
Y2 Y 0.30916 0.61832 0.17066 1.00000
Y3 Y 0.00000 0.00000 0.50000 1.00000
Y4 Y 0.69084 0.38168 0.82934 1.00000
Y5 Y 0.69771 0.39542 0.36025 1.00000
Rh1 Rh 0.75352 0.00000 0.00000 1.00000
Rh2 Rh 0.24648 0.00000 0.00000 1.00000
O1 O 0.00017 0.00033 0.18219 1.00000
O2 O 0.09864 0.66792 0.91568 1.00000
O3 O 0.56928 0.66792 0.91568 1.00000
O4 O 0.09700 0.69536 0.42627 1.00000
O5 O 0.59836 0.69536 0.42627 1.00000
O6 O 0.49971 0.99942 0.81084 1.00000
O7 O 0.50029 0.00058 0.18916 1.00000
O8 O 0.90300 0.30464 0.57373 1.00000
O9 O 0.40164 0.30464 0.57373 1.00000
O10 O 0.90136 0.33208 0.08432 1.00000
O11 O 0.43072 0.33208 0.08432 1.00000
O12 O 0.99983 0.99967 0.81781 1.00000
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