Sr5(YH)2
Alexandria ALEXAlex-ID: agm007227526 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_2073_spg9
YH2 Sr Y
2024-05-29 07:37:45.803971
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007227526).
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
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# CIF generated by HEAS from Alexandria entry agm007227526
data_agm007227526
_cell_length_a 7.56214
_cell_length_b 7.56214
_cell_length_c 13.76715
_cell_angle_alpha 80.71197
_cell_angle_beta 80.71197
_cell_angle_gamma 54.56065
_cell_volume 630.76266
_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
Sr1 Sr 0.73699 0.87960 0.73009 1.00000
Sr2 Sr 0.14806 0.32037 0.87904 1.00000
Sr3 Sr 0.87960 0.73699 0.23009 1.00000
Sr4 Sr 0.32037 0.14806 0.37904 1.00000
Sr5 Sr 0.17387 0.01490 0.65325 1.00000
Sr6 Sr 0.47252 0.31841 0.08286 1.00000
Sr7 Sr 0.01490 0.17387 0.15325 1.00000
Sr8 Sr 0.31841 0.47252 0.58286 1.00000
Sr9 Sr 0.45152 0.59941 0.30262 1.00000
Sr10 Sr 0.59941 0.45152 0.80262 1.00000
Y1 Y 0.56549 0.75506 0.01881 1.00000
Y2 Y 0.75506 0.56549 0.51881 1.00000
Y3 Y 0.04526 0.85955 0.95181 1.00000
Y4 Y 0.85955 0.04526 0.45181 1.00000
H1 H 0.64092 0.49875 0.13763 1.00000
H2 H 0.76612 0.25303 0.57990 1.00000
H3 H 0.49875 0.64092 0.63763 1.00000
H4 H 0.25303 0.76612 0.07990 1.00000
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