Zr2TiNiH8
Alexandria ALEXAlex-ID: agm097705487 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_198_spg10
ZrNiH3 Zr4H15 TiH2 ZrH2
2025-04-29 18:42:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097705487).
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 agm097705487
data_agm097705487
_cell_length_a 3.21364
_cell_length_b 4.89832
_cell_length_c 6.09899
_cell_angle_alpha 90.13561
_cell_angle_beta 84.57840
_cell_angle_gamma 85.70568
_cell_volume 95.30460
_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
Zr1 Zr 0.29991 0.48168 0.75312 1.00000
Zr2 Zr 0.70009 0.51832 0.24688 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
H1 H 0.12870 0.18984 0.21552 1.00000
H2 H 0.87130 0.81016 0.78448 1.00000
H3 H 0.21636 0.67705 0.05970 1.00000
H4 H 0.78364 0.32295 0.94030 1.00000
H5 H 0.16419 0.63331 0.43814 1.00000
H6 H 0.83581 0.36669 0.56186 1.00000
H7 H 0.42464 0.07568 0.67780 1.00000
H8 H 0.57536 0.92432 0.32220 1.00000
获取直接链接