Mg5ZrHg6
Alexandria ALEXAlex-ID: agm006113876 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_55_spg71
MgZrHg2 MgHg
2023-08-31 17:16:53.495626
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113876).
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 agm006113876
data_agm006113876
_cell_length_a 4.81474
_cell_length_b 8.60769
_cell_length_c 8.60769
_cell_angle_alpha 120.34038
_cell_angle_beta 106.26113
_cell_angle_gamma 106.26113
_cell_volume 254.46116
_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 0.16628 0.83372 1.00000
Mg2 Mg 0.00000 0.32908 0.67092 1.00000
Mg3 Mg 0.50000 0.50000 0.50000 1.00000
Mg4 Mg 1.00000 0.67092 0.32908 1.00000
Mg5 Mg 0.50000 0.83372 0.16628 1.00000
Hg1 Hg 0.25223 0.08560 0.41946 1.00000
Hg2 Hg 0.74777 0.58054 0.91440 1.00000
Hg3 Hg 0.75913 0.25778 0.25778 1.00000
Hg4 Hg 0.24087 0.74222 0.74222 1.00000
Hg5 Hg 0.25223 0.41946 0.08560 1.00000
Hg6 Hg 0.74777 0.91440 0.58054 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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