Rb2Tl6CdGa
Alexandria ALEXAlex-ID: agm004938521 · 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
ABC2D6_400_spg166
Rb5Tl11Cd2 RbCd11 Tl RbGa3
2022-07-23 09:28:17.287653
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004938521).
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 agm004938521
data_agm004938521
_cell_length_a 7.71999
_cell_length_b 7.71999
_cell_length_c 14.90115
_cell_angle_alpha 74.98689
_cell_angle_beta 74.98689
_cell_angle_gamma 60.00000
_cell_volume 733.89101
_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 0.86048 0.86048 0.41856 1.00000
Rb2 Rb 0.13952 0.13952 0.58144 1.00000
Rb3 Rb 0.69008 0.69008 0.92975 1.00000
Rb4 Rb 0.30992 0.30992 0.07025 1.00000
Tl1 Tl 0.91941 0.36393 0.35272 1.00000
Tl2 Tl 0.36393 0.91941 0.35272 1.00000
Tl3 Tl 0.36393 0.36393 0.35272 1.00000
Tl4 Tl 0.08059 0.63607 0.64728 1.00000
Tl5 Tl 0.63607 0.08059 0.64728 1.00000
Tl6 Tl 0.63607 0.63607 0.64728 1.00000
Tl7 Tl 0.77501 0.19807 0.82885 1.00000
Tl8 Tl 0.19807 0.77501 0.82885 1.00000
Tl9 Tl 0.19807 0.19807 0.82885 1.00000
Tl10 Tl 0.22499 0.80193 0.17115 1.00000
Tl11 Tl 0.80193 0.22499 0.17115 1.00000
Tl12 Tl 0.80193 0.80193 0.17115 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Cd2 Cd 0.50000 0.50000 0.50000 1.00000
Ga1 Ga 0.58574 0.58574 0.24278 1.00000
Ga2 Ga 0.41426 0.41426 0.75722 1.00000
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