InNiH12(N2Cl3)2
Alexandria ALEXAlex-ID: agm006326697 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D6E12_2_spg64
Ni3N InH4NCl4 InH3NCl3 H4NCl Ni(NCl)2
2024-12-25 02:49:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006326697).
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 agm006326697
data_agm006326697
_cell_length_a 7.71232
_cell_length_b 12.05694
_cell_length_c 9.18524
_cell_angle_alpha 90.00000
_cell_angle_beta 126.50164
_cell_angle_gamma 90.00000
_cell_volume 686.56606
_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
In1 In 0.00000 0.50000 0.00000 1.00000
In2 In 0.00000 0.00000 0.50000 1.00000
Ni1 Ni 0.00000 0.50000 0.50000 1.00000
Ni2 Ni 0.00000 0.00000 0.00000 1.00000
H1 H 0.18776 0.31477 0.57273 1.00000
H2 H 0.18750 0.68529 0.61474 1.00000
H3 H 0.18750 0.81471 0.11474 1.00000
H4 H 0.18776 0.18523 0.07273 1.00000
H5 H 0.81224 0.68523 0.42727 1.00000
H6 H 0.81250 0.31471 0.38526 1.00000
H7 H 0.81250 0.18529 0.88526 1.00000
H8 H 0.81224 0.81477 0.92727 1.00000
H9 H 0.37136 0.41116 0.66637 1.00000
H10 H 0.37122 0.58897 0.70472 1.00000
H11 H 0.37122 0.91103 0.20472 1.00000
H12 H 0.37136 0.08884 0.16637 1.00000
H13 H 0.62864 0.58884 0.33363 1.00000
H14 H 0.62878 0.41103 0.29528 1.00000
H15 H 0.62878 0.08897 0.79528 1.00000
H16 H 0.62864 0.91116 0.83363 1.00000
H17 H 0.23227 0.38951 0.44420 1.00000
H18 H 0.23191 0.61059 0.78773 1.00000
H19 H 0.23191 0.88941 0.28773 1.00000
H20 H 0.23227 0.11049 0.94420 1.00000
H21 H 0.76773 0.61049 0.55580 1.00000
H22 H 0.76809 0.38941 0.21227 1.00000
H23 H 0.76809 0.11059 0.71227 1.00000
H24 H 0.76773 0.88951 0.05580 1.00000
N1 N 0.21982 0.39347 0.55030 1.00000
N2 N 0.21958 0.60661 0.66924 1.00000
N3 N 0.21958 0.89339 0.16924 1.00000
N4 N 0.21982 0.10653 0.05030 1.00000
N5 N 0.78018 0.60653 0.44970 1.00000
N6 N 0.78042 0.39339 0.33076 1.00000
N7 N 0.78042 0.10661 0.83076 1.00000
N8 N 0.78018 0.89347 0.94970 1.00000
Cl1 Cl 0.71233 0.63453 0.77378 1.00000
Cl2 Cl 0.71207 0.36562 0.93870 1.00000
Cl3 Cl 0.71207 0.13438 0.43870 1.00000
Cl4 Cl 0.71233 0.86547 0.27378 1.00000
Cl5 Cl 0.28767 0.36547 0.22622 1.00000
Cl6 Cl 0.28793 0.63438 0.06130 1.00000
Cl7 Cl 0.28793 0.86562 0.56130 1.00000
Cl8 Cl 0.28767 0.13453 0.72622 1.00000
Cl9 Cl 0.99985 0.40519 0.74480 1.00000
Cl10 Cl 0.00015 0.59481 0.25520 1.00000
Cl11 Cl 0.00015 0.90519 0.75520 1.00000
Cl12 Cl 0.99985 0.09481 0.24480 1.00000
