RbSmPtO3
Alexandria ALEXAlex-ID: agm002301092 · 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
ABCD3_53_spg12
Rb4(PtO2)3 Sm2O3 Pt
2018-11-18 09:47:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002301092).
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 agm002301092
data_agm002301092
_cell_length_a 3.96854
_cell_length_b 6.94919
_cell_length_c 7.99722
_cell_angle_alpha 104.09627
_cell_angle_beta 90.00203
_cell_angle_gamma 106.59096
_cell_volume 204.42649
_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
O1 O 0.15106 0.30203 0.25936 1.00000
O2 O 0.17147 0.34289 0.87554 1.00000
O3 O 0.49294 0.98585 0.17239 1.00000
O4 O 0.82853 0.65711 0.12446 1.00000
O5 O 0.50706 0.01415 0.82761 1.00000
O6 O 0.84894 0.69797 0.74064 1.00000
Rb1 Rb 0.64061 0.28123 0.56134 1.00000
Rb2 Rb 0.35939 0.71877 0.43866 1.00000
Sm1 Sm 0.34977 0.69957 0.92541 1.00000
Sm2 Sm 0.65023 0.30043 0.07459 1.00000
Pt1 Pt 0.99111 0.98224 0.21136 1.00000
Pt2 Pt 0.00889 0.01776 0.78864 1.00000
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