Tl12Cd2Sn5
Alexandria ALEXAlex-ID: agm005674768 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_302_spg71
Tl5Cd2 Sn Tl17Sn12
2023-06-23 03:56:59.134844
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674768).
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 agm005674768
data_agm005674768
_cell_length_a 4.61234
_cell_length_b 13.08785
_cell_length_c 13.08785
_cell_angle_alpha 47.41024
_cell_angle_beta 79.81689
_cell_angle_gamma 79.81689
_cell_volume 570.70791
_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
Tl1 Tl 0.10441 0.89790 0.89790 1.00000
Tl2 Tl 0.19785 0.55596 0.04850 1.00000
Tl3 Tl 0.19785 0.04850 0.55596 1.00000
Tl4 Tl 0.59302 0.64793 0.16678 1.00000
Tl5 Tl 0.59302 0.16678 0.64793 1.00000
Tl6 Tl 0.07425 0.42091 0.42091 1.00000
Tl7 Tl 0.92575 0.57909 0.57909 1.00000
Tl8 Tl 0.40698 0.35207 0.83322 1.00000
Tl9 Tl 0.40698 0.83322 0.35207 1.00000
Tl10 Tl 0.80215 0.44404 0.95150 1.00000
Tl11 Tl 0.80215 0.95150 0.44404 1.00000
Tl12 Tl 0.89559 0.10210 0.10210 1.00000
Cd1 Cd 0.00000 0.22806 0.77194 1.00000
Cd2 Cd 1.00000 0.77194 0.22806 1.00000
Sn1 Sn 0.28295 0.21328 0.21328 1.00000
Sn2 Sn 0.69103 0.30548 0.30548 1.00000
Sn3 Sn 0.50000 0.00000 0.00000 1.00000
Sn4 Sn 0.30897 0.69452 0.69452 1.00000
Sn5 Sn 0.71705 0.78672 0.78672 1.00000
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