CaZn2HgH8
Alexandria ALEXAlex-ID: agm007296254 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_0_spg164
CaZnH4 Zn HgH4
2025-05-27 21:53:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007296254).
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 agm007296254
data_agm007296254
_cell_length_a 4.72117
_cell_length_b 4.45698
_cell_length_c 7.95219
_cell_angle_alpha 101.76724
_cell_angle_beta 80.17895
_cell_angle_gamma 105.09323
_cell_volume 156.93741
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.59881 0.40269 0.79592 1.00000
Zn2 Zn 0.40119 0.59731 0.20408 1.00000
Hg1 Hg 0.00000 0.00000 0.50000 1.00000
H1 H 0.24789 0.63827 0.04115 1.00000
H2 H 0.72811 0.76504 0.76628 1.00000
H3 H 0.79437 0.27041 0.57569 1.00000
H4 H 0.75211 0.36173 0.95885 1.00000
H5 H 0.20563 0.72959 0.42431 1.00000
H6 H 0.27189 0.23496 0.23372 1.00000
H7 H 0.71512 0.82925 0.24030 1.00000
H8 H 0.28488 0.17075 0.75970 1.00000
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