Cs5LiTl6
Alexandria ALEXAlex-ID: agm006136191 · 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
AB5C6_127_spg12
LiTl CsTl
2023-08-31 07:51:28.975973
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136191).
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 agm006136191
data_agm006136191
_cell_length_a 9.31180
_cell_length_b 8.27700
_cell_length_c 9.83585
_cell_angle_alpha 65.11765
_cell_angle_beta 79.86385
_cell_angle_gamma 65.27482
_cell_volume 624.66941
_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
Cs1 Cs 0.50000 0.22345 0.55310 1.00000
Cs2 Cs 0.00000 0.64273 0.71454 1.00000
Cs3 Cs 1.00000 0.35727 0.28546 1.00000
Cs4 Cs 0.50000 0.50000 0.00000 1.00000
Cs5 Cs 0.50000 0.77655 0.44690 1.00000
Tl1 Tl 0.68164 0.98814 1.00000 1.00000
Tl2 Tl 0.82208 0.95964 0.28114 1.00000
Tl3 Tl 0.17792 0.75922 0.28114 1.00000
Tl4 Tl 0.17792 0.04036 0.71886 1.00000
Tl5 Tl 0.82208 0.24078 0.71886 1.00000
Tl6 Tl 0.31836 0.01186 0.00000 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
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