ZrHgSe2
Alexandria ALEXAlex-ID: agm003144652 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_2846_spg11
ZrSe2 Hg
2015-10-12 13:39:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003144652).
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 agm003144652
data_agm003144652
_cell_length_a 23.99142
_cell_length_b 3.74169
_cell_length_c 7.64377
_cell_angle_alpha 90.00000
_cell_angle_beta 146.25370
_cell_angle_gamma 90.00000
_cell_volume 381.17848
_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
Se1 Se 0.85304 0.75000 0.52523 1.00000
Se2 Se 0.14696 0.25000 0.47477 1.00000
Se3 Se 0.64696 0.25000 0.97477 1.00000
Se4 Se 0.35304 0.75000 0.02523 1.00000
Se5 Se 0.16766 0.75000 0.91264 1.00000
Se6 Se 0.83234 0.25000 0.08736 1.00000
Se7 Se 0.33234 0.25000 0.58736 1.00000
Se8 Se 0.66766 0.75000 0.41264 1.00000
Hg1 Hg 0.52014 0.25000 0.28346 1.00000
Hg2 Hg 0.47986 0.75000 0.71654 1.00000
Hg3 Hg 0.97986 0.75000 0.21654 1.00000
Hg4 Hg 0.02014 0.25000 0.78346 1.00000
Zr1 Zr 0.30116 0.25000 0.13907 1.00000
Zr2 Zr 0.69884 0.75000 0.86093 1.00000
Zr3 Zr 0.19884 0.75000 0.36093 1.00000
Zr4 Zr 0.80116 0.25000 0.63907 1.00000
获取直接链接