YH2Se
Alexandria ALEXAlex-ID: agm002071906 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_5143_spg8
YHSe H2
2023-03-28 16:28:39.163176
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002071906).
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 agm002071906
data_agm002071906
_cell_length_a 5.99059
_cell_length_b 3.87637
_cell_length_c 10.13637
_cell_angle_alpha 90.00000
_cell_angle_beta 100.30936
_cell_angle_gamma 90.00000
_cell_volume 231.58432
_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
Y1 Y 0.92214 0.00000 0.45949 1.00000
Y2 Y 0.92214 0.50000 0.95949 1.00000
Y3 Y 0.49757 0.00000 0.11610 1.00000
Y4 Y 0.49757 0.50000 0.61610 1.00000
H1 H 0.64534 0.00000 0.56655 1.00000
H2 H 0.64534 0.50000 0.06655 1.00000
H3 H 0.28969 0.00000 0.52483 1.00000
H4 H 0.28969 0.50000 0.02483 1.00000
H5 H 0.14241 0.00000 0.90629 1.00000
H6 H 0.14241 0.50000 0.40629 1.00000
H7 H 0.04408 0.00000 0.84310 1.00000
H8 H 0.04408 0.50000 0.34310 1.00000
Se1 Se 0.57749 0.00000 0.84170 1.00000
Se2 Se 0.57749 0.50000 0.34170 1.00000
Se3 Se 0.01171 0.00000 0.17081 1.00000
Se4 Se 0.01171 0.50000 0.67081 1.00000
获取直接链接