Tl5(Cd2Hg)2
Alexandria ALEXAlex-ID: agm005656070 · 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
A2B4C5_715_spg12
Tl5Cd2 Tl4Cd3Hg4 Cd
2023-06-21 11:40:29.176482
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656070).
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 agm005656070
data_agm005656070
_cell_length_a 3.22036
_cell_length_b 8.74761
_cell_length_c 11.49397
_cell_angle_alpha 87.93876
_cell_angle_beta 98.05291
_cell_angle_gamma 89.99997
_cell_volume 320.38565
_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 0.82620 0.96006 0.65239 1.00000
Tl2 Tl 0.17380 0.03994 0.34761 1.00000
Tl3 Tl 0.87401 0.57802 0.74802 1.00000
Tl4 Tl 0.50000 0.00000 0.00000 1.00000
Tl5 Tl 0.12599 0.42198 0.25198 1.00000
Cd1 Cd 0.38732 0.24085 0.77464 1.00000
Cd2 Cd 0.99629 0.32967 0.99258 1.00000
Cd3 Cd 0.61268 0.75915 0.22536 1.00000
Cd4 Cd 0.00371 0.67033 0.00742 1.00000
Hg1 Hg 0.26087 0.32737 0.52175 1.00000
Hg2 Hg 0.73913 0.67263 0.47825 1.00000
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