NaMgHg
Alexandria ALEXAlex-ID: agm005603313 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_27_spg139
Mg2Hg Na3Hg2 Na8Hg3
2023-06-19 10:56:20.654662
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005603313).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005603313
data_agm005603313
_cell_length_a 4.38494
_cell_length_b 4.38494
_cell_length_c 8.77895
_cell_angle_alpha 104.46055
_cell_angle_beta 104.46056
_cell_angle_gamma 90.00654
_cell_volume 157.92147
_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
Na1 Na 0.31807 0.31807 0.63614 1.00000
Na2 Na 0.68193 0.68193 0.36386 1.00000
Mg1 Mg 0.50000 0.00000 0.00000 1.00000
Mg2 Mg 0.00000 0.50000 0.00000 1.00000
Hg1 Hg 0.87459 0.87459 0.74918 1.00000
Hg2 Hg 0.12541 0.12541 0.25082 1.00000
获取直接链接