Rb2Ti(Cl2F)2
Alexandria ALEXAlex-ID: agm004564765 · 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
AB2C2D4_90_spg12
Rb2TiCl6 Rb2TiF6
2022-06-19 13:10:01.731688
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004564765).
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 agm004564765
data_agm004564765
_cell_length_a 5.75710
_cell_length_b 6.76123
_cell_length_c 6.76123
_cell_angle_alpha 63.78195
_cell_angle_beta 80.34662
_cell_angle_gamma 80.34662
_cell_volume 231.45423
_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 0.18003 0.67084 0.67084 1.00000
Rb2 Rb 0.81997 0.32916 0.32916 1.00000
Ti1 Ti 0.50000 0.00000 0.00000 1.00000
Cl1 Cl 0.30864 0.66941 0.14637 1.00000
Cl2 Cl 0.69136 0.85363 0.33059 1.00000
Cl3 Cl 0.69136 0.33059 0.85363 1.00000
Cl4 Cl 0.30864 0.14637 0.66941 1.00000
F1 F 0.25030 0.13069 0.13069 1.00000
F2 F 0.74970 0.86931 0.86931 1.00000
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