Rb2Tl3SnCl6
Alexandria ALEXAlex-ID: agm004635455 · 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
RbTl3Cl4 RbTlCl2 RbSnCl3 Sn
2022-06-27 01:25:02.053054
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635455).
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 agm004635455
data_agm004635455
_cell_length_a 7.75481
_cell_length_b 7.75481
_cell_length_c 8.44954
_cell_angle_alpha 99.02665
_cell_angle_beta 99.02665
_cell_angle_gamma 120.49210
_cell_volume 415.39906
_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 0.33566 0.66434 0.00000 1.00000
Rb2 Rb 0.66434 0.33566 0.00000 1.00000
Tl1 Tl 0.17280 0.82720 0.50000 1.00000
Tl2 Tl 0.82720 0.17280 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.92563 0.62682 0.77799 1.00000
Cl2 Cl 0.78314 0.78314 0.23526 1.00000
Cl3 Cl 0.07437 0.37318 0.22201 1.00000
Cl4 Cl 0.62682 0.92563 0.77799 1.00000
Cl5 Cl 0.21686 0.21686 0.76474 1.00000
Cl6 Cl 0.37318 0.07437 0.22201 1.00000
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