PrZrHg6
Alexandria ALEXAlex-ID: agm005777970 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_228_spg166
ZrHg PrHg3 Hg
2023-07-25 12:09:18.138800
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005777970).
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 agm005777970
data_agm005777970
_cell_length_a 5.88976
_cell_length_b 5.88976
_cell_length_c 8.94109
_cell_angle_alpha 70.76979
_cell_angle_beta 70.76979
_cell_angle_gamma 59.99997
_cell_volume 248.42170
_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
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Hg1 Hg 0.06248 0.06248 0.31951 1.00000
Hg2 Hg 0.06248 0.55552 0.31951 1.00000
Hg3 Hg 0.44448 0.93752 0.68049 1.00000
Hg4 Hg 0.93752 0.44448 0.68049 1.00000
Hg5 Hg 0.93752 0.93752 0.68049 1.00000
Hg6 Hg 0.55552 0.06248 0.31951 1.00000
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