Tl2ZnCuH6
Alexandria ALEXAlex-ID: agm007227359 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2203_spg1
TlH3 Zn8Cu5 Cu
2024-10-14 13:20:11.210118
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007227359).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007227359
data_agm007227359
_cell_length_a 4.76094
_cell_length_b 5.10228
_cell_length_c 7.21606
_cell_angle_alpha 110.24816
_cell_angle_beta 80.27778
_cell_angle_gamma 111.71203
_cell_volume 152.62238
_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 0.93287 0.20531 0.69903 1.00000
Tl2 Tl 0.30855 0.68598 0.35513 1.00000
Zn1 Zn 0.06491 0.95718 0.06338 1.00000
Cu1 Cu 0.54409 0.56158 0.92259 1.00000
H1 H 0.47159 0.44929 0.69610 1.00000
H2 H 0.30449 0.24399 0.95564 1.00000
H3 H 0.30842 0.77532 0.03588 1.00000
H4 H 0.02863 0.16558 0.29077 1.00000
H5 H 0.71178 0.61834 0.11763 1.00000
H6 H 0.83065 0.83846 0.86882 1.00000
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