RbSn2P2O7
Alexandria ALEXAlex-ID: agm004589280 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_12_spg155
Sn3(PO4)2 RbPO3 Sn
2022-06-26 02:56:55.693233
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004589280).
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 agm004589280
data_agm004589280
_cell_length_a 5.51759
_cell_length_b 5.51759
_cell_length_c 8.37793
_cell_angle_alpha 70.77410
_cell_angle_beta 70.77410
_cell_angle_gamma 60.00000
_cell_volume 204.29448
_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
Rb1 Rb 0.50000 0.50000 0.50000 1.00000
Sn1 Sn 0.69332 0.69332 0.92005 1.00000
Sn2 Sn 0.30668 0.30668 0.07995 1.00000
P1 P 0.92985 0.92985 0.21046 1.00000
P2 P 0.07015 0.07015 0.78954 1.00000
O1 O 0.06880 0.06081 0.26718 1.00000
O2 O 0.60321 0.06880 0.26718 1.00000
O3 O 0.06081 0.60321 0.26718 1.00000
O4 O 0.39679 0.93919 0.73282 1.00000
O5 O 0.93120 0.39679 0.73282 1.00000
O6 O 0.00000 0.00000 0.00000 1.00000
O7 O 0.93919 0.93120 0.73282 1.00000
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