PrTi(ZnH4)2
Alexandria ALEXAlex-ID: agm007422541 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_310_spg2
PrH3 PrZn11 TiH2 ZnH2
2024-02-08 01:18:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007422541).
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 agm007422541
data_agm007422541
_cell_length_a 4.83940
_cell_length_b 4.13995
_cell_length_c 6.20336
_cell_angle_alpha 80.87273
_cell_angle_beta 89.60059
_cell_angle_gamma 89.42883
_cell_volume 122.70191
_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
Pr1 Pr 0.00000 0.50000 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.49989 0.83153 0.18782 1.00000
Zn2 Zn 0.50011 0.16847 0.81218 1.00000
H1 H 0.79807 0.37317 0.85681 1.00000
H2 H 0.19779 0.37344 0.85690 1.00000
H3 H 0.00131 0.94887 0.69911 1.00000
H4 H 0.20193 0.62683 0.14319 1.00000
H5 H 0.80221 0.62656 0.14310 1.00000
H6 H 0.99869 0.05113 0.30089 1.00000
H7 H 0.49782 0.74858 0.45703 1.00000
H8 H 0.50218 0.25142 0.54297 1.00000
获取直接链接