Ca2NiH7
Alexandria ALEXAlex-ID: agm006200788 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_484_spg166
Ca4(NiH4)3 CaH10 CaH2
2023-10-28 05:59:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200788).
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 agm006200788
data_agm006200788
_cell_length_a 4.70832
_cell_length_b 4.70883
_cell_length_c 7.32204
_cell_angle_alpha 108.68728
_cell_angle_beta 71.28100
_cell_angle_gamma 119.99847
_cell_volume 130.59520
_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
H1 H 0.09116 0.71859 0.12412 1.00000
H2 H 0.85536 0.99300 0.86951 1.00000
H3 H 0.33629 0.47392 0.86954 1.00000
H4 H 0.09121 0.23760 0.12402 1.00000
H5 H 0.47328 0.85538 0.49683 1.00000
H6 H 0.61015 0.23761 0.12410 1.00000
H7 H 0.85525 0.47398 0.86961 1.00000
Ca1 Ca 0.36987 0.95945 0.80691 1.00000
Ca2 Ca 0.57665 0.75208 0.18673 1.00000
Ni1 Ni 0.97319 0.35579 0.99679 1.00000
获取直接链接