Zr2ScHg3
Alexandria ALEXAlex-ID: agm020794157 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_5_spg15
ScHg ZrHg
2025-04-15 09:38:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020794157).
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 agm020794157
data_agm020794157
_cell_length_a 8.45988
_cell_length_b 8.45988
_cell_length_c 8.45988
_cell_angle_alpha 146.39030
_cell_angle_beta 128.11457
_cell_angle_gamma 63.25224
_cell_volume 260.82523
_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
Zr1 Zr 0.92464 0.17464 0.75000 1.00000
Zr2 Zr 0.23278 0.48278 0.75000 1.00000
Zr3 Zr 0.07536 0.82536 0.25000 1.00000
Zr4 Zr 0.76722 0.51722 0.25000 1.00000
Sc1 Sc 0.59063 0.84063 0.75000 1.00000
Sc2 Sc 0.40937 0.15937 0.25000 1.00000
Hg1 Hg 0.64043 0.66695 0.97348 1.00000
Hg2 Hg 0.80652 0.33305 0.47348 1.00000
Hg3 Hg 0.00000 0.00000 0.00000 1.00000
Hg4 Hg 0.35957 0.33305 0.02652 1.00000
Hg5 Hg 0.50000 0.00000 0.50000 1.00000
Hg6 Hg 0.19348 0.66695 0.52652 1.00000
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