Rb3SmTm2O6
Alexandria ALEXAlex-ID: agm004624809 · 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_175_spg12
RbTmO2 RbSmO2
2022-06-28 13:44:16.980638
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004624809).
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 agm004624809
data_agm004624809
_cell_length_a 6.07211
_cell_length_b 6.07211
_cell_length_c 6.86455
_cell_angle_alpha 98.47434
_cell_angle_beta 98.47434
_cell_angle_gamma 120.00190
_cell_volume 209.44951
_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 0.16728 0.83272 0.50000 1.00000
Rb2 Rb 0.83272 0.16728 0.50000 1.00000
Rb3 Rb 0.50000 0.50000 0.50000 1.00000
Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Tm1 Tm 0.33334 0.66666 0.00000 1.00000
Tm2 Tm 0.66666 0.33334 0.00000 1.00000
O1 O 0.94173 0.59771 0.82518 1.00000
O2 O 0.71421 0.71421 0.17466 1.00000
O3 O 0.05827 0.40229 0.17482 1.00000
O4 O 0.59771 0.94173 0.82518 1.00000
O5 O 0.28579 0.28579 0.82534 1.00000
O6 O 0.40229 0.05827 0.17482 1.00000
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