Y2Zr2H15
Alexandria ALEXAlex-ID: agm085198331 · 空间群: I2_13 (#199)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C15_86_spg199
Zr4H15 YH3 H2
2025-02-18 10:37:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm085198331).
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 agm085198331
data_agm085198331
_cell_length_a 7.19761
_cell_length_b 7.19761
_cell_length_c 7.19761
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 287.04054
_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 0.58922 0.50000 0.00000 1.00000
Y2 Y 0.50000 0.00000 0.58922 1.00000
Y3 Y 0.91078 0.91078 0.91078 1.00000
Y4 Y 0.00000 0.58922 0.50000 1.00000
Zr1 Zr 0.00000 0.08930 0.50000 1.00000
Zr2 Zr 0.50000 0.00000 0.08930 1.00000
Zr3 Zr 0.41070 0.41070 0.41070 1.00000
Zr4 Zr 0.08930 0.50000 0.00000 1.00000
H1 H 0.83861 0.21064 0.30681 1.00000
H2 H 0.28936 0.12797 0.09617 1.00000
H3 H 0.30681 0.83861 0.21064 1.00000
H4 H 0.40383 0.53180 0.19319 1.00000
H5 H 0.21064 0.30681 0.83861 1.00000
H6 H 0.37203 0.66139 0.96820 1.00000
H7 H 0.03888 0.92947 0.68422 1.00000
H8 H 0.75475 0.57053 0.60941 1.00000
H9 H 0.88061 0.13061 0.75000 1.00000
H10 H 0.25000 0.61939 0.36939 1.00000
H11 H 0.75000 0.88061 0.13061 1.00000
H12 H 0.36939 0.25000 0.61939 1.00000
H13 H 0.13061 0.75000 0.88061 1.00000
H14 H 0.61939 0.36939 0.25000 1.00000
H15 H 0.74525 0.35465 0.81578 1.00000
H16 H 0.19319 0.40383 0.53180 1.00000
H17 H 0.12797 0.09617 0.28936 1.00000
H18 H 0.53180 0.19319 0.40383 1.00000
H19 H 0.96820 0.37203 0.66139 1.00000
H20 H 0.09617 0.28936 0.12797 1.00000
H21 H 0.66139 0.96820 0.37203 1.00000
H22 H 0.57053 0.60941 0.75475 1.00000
H23 H 0.68422 0.03888 0.92947 1.00000
H24 H 0.35465 0.81578 0.74525 1.00000
H25 H 0.81578 0.74525 0.35465 1.00000
H26 H 0.14535 0.89059 0.46112 1.00000
H27 H 0.60941 0.75475 0.57053 1.00000
H28 H 0.89059 0.46112 0.14535 1.00000
H29 H 0.92947 0.68422 0.03888 1.00000
H30 H 0.46112 0.14535 0.89059 1.00000
