MgCu2HgH6
Alexandria ALEXAlex-ID: agm007690223 · 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
ABC2D6_243_spg12
MgH2 Cu HgH4
2025-06-11 20:46:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007690223).
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 agm007690223
data_agm007690223
_cell_length_a 4.63829
_cell_length_b 5.52050
_cell_length_c 5.30034
_cell_angle_alpha 94.26123
_cell_angle_beta 115.82943
_cell_angle_gamma 83.66516
_cell_volume 121.36186
_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
Mg1 Mg 0.50000 0.50000 0.00000 1.00000
Cu1 Cu 0.21774 0.49809 0.43597 1.00000
Cu2 Cu 0.78226 0.50191 0.56403 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
H1 H 0.86597 0.65937 0.32121 1.00000
H2 H 0.54633 0.65754 0.68802 1.00000
H3 H 0.64311 0.13029 0.96764 1.00000
H4 H 0.13403 0.34063 0.67879 1.00000
H5 H 0.45367 0.34246 0.31198 1.00000
H6 H 0.35689 0.86971 0.03236 1.00000
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