ZnCu2HgH8
Alexandria ALEXAlex-ID: agm007445037 · 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
ABC2D8_321_spg12
CuH4 Zn8Cu5 Cu HgH4
2024-10-22 03:22:58.018819
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007445037).
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 agm007445037
data_agm007445037
_cell_length_a 4.69803
_cell_length_b 5.00255
_cell_length_c 7.11714
_cell_angle_alpha 73.80654
_cell_angle_beta 84.94387
_cell_angle_gamma 58.75601
_cell_volume 137.00884
_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
Zn1 Zn 0.14964 0.92300 0.57399 1.00000
Cu1 Cu 0.56278 0.57661 0.35421 1.00000
Cu2 Cu 0.40854 0.29138 0.67475 1.00000
Hg1 Hg 0.57149 0.37706 0.00595 1.00000
H1 H 0.68893 0.08333 0.88258 1.00000
H2 H 0.97523 0.54226 0.34187 1.00000
H3 H 0.85327 0.71046 0.26673 1.00000
H4 H 0.44230 0.68314 0.11921 1.00000
H5 H 0.28893 0.02707 0.73238 1.00000
H6 H 0.07563 0.62169 0.70300 1.00000
H7 H 0.69557 0.20927 0.50260 1.00000
H8 H 0.28769 0.95473 0.34272 1.00000
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