K3NiH6
Alexandria ALEXAlex-ID: agm071291370 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_2667_spg212
K2NiH4 K2NiH6 KH
2024-08-06 22:15:50.767345
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071291370).
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 agm071291370
data_agm071291370
_cell_length_a 10.99234
_cell_length_b 10.99234
_cell_length_c 10.99234
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1328.22135
_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
K1 K 0.62500 0.17657 0.07343 1.00000
K2 K 0.87500 0.82343 0.57343 1.00000
K3 K 0.37500 0.67657 0.42657 1.00000
K4 K 0.12500 0.32343 0.92657 1.00000
K5 K 0.07343 0.62500 0.17657 1.00000
K6 K 0.57343 0.87500 0.82343 1.00000
K7 K 0.42657 0.37500 0.67657 1.00000
K8 K 0.92657 0.12500 0.32343 1.00000
K9 K 0.17657 0.07343 0.62500 1.00000
K10 K 0.82343 0.57343 0.87500 1.00000
K11 K 0.67657 0.42657 0.37500 1.00000
K12 K 0.32343 0.92657 0.12500 1.00000
Ni1 Ni 0.12500 0.12500 0.12500 1.00000
Ni2 Ni 0.37500 0.87500 0.62500 1.00000
Ni3 Ni 0.87500 0.62500 0.37500 1.00000
Ni4 Ni 0.62500 0.37500 0.87500 1.00000
H1 H 0.10539 0.98855 0.13416 1.00000
H2 H 0.39461 0.01145 0.63416 1.00000
H3 H 0.89461 0.48855 0.36584 1.00000
H4 H 0.60539 0.51145 0.86584 1.00000
H5 H 0.13416 0.10539 0.98855 1.00000
H6 H 0.63416 0.39461 0.01145 1.00000
H7 H 0.36584 0.89461 0.48855 1.00000
H8 H 0.86584 0.60539 0.51145 1.00000
H9 H 0.98855 0.13416 0.10539 1.00000
H10 H 0.01145 0.63416 0.39461 1.00000
H11 H 0.48855 0.36584 0.89461 1.00000
H12 H 0.51145 0.86584 0.60539 1.00000
H13 H 0.23855 0.85539 0.61584 1.00000
H14 H 0.26145 0.14461 0.11584 1.00000
H15 H 0.73855 0.64461 0.38416 1.00000
H16 H 0.76145 0.35539 0.88416 1.00000
H17 H 0.35539 0.88416 0.76145 1.00000
H18 H 0.64461 0.38416 0.73855 1.00000
H19 H 0.14461 0.11584 0.26145 1.00000
H20 H 0.85539 0.61584 0.23855 1.00000
H21 H 0.38416 0.73855 0.64461 1.00000
H22 H 0.88416 0.76145 0.35539 1.00000
H23 H 0.61584 0.23855 0.85539 1.00000
H24 H 0.11584 0.26145 0.14461 1.00000
