K4Y6NiI14
Alexandria ALEXAlex-ID: agm021987331 · 空间群: P4/mnc (#128)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6D14_2_spg128
K4Y6NiI14
2024-09-27 15:09:03.366420
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021987331).
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 agm021987331
data_agm021987331
_cell_length_a 9.70652
_cell_length_b 9.70652
_cell_length_c 22.17500
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2089.25026
_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 0.16768 0.66768 0.25000 1.00000
K2 K 0.83232 0.33232 0.75000 1.00000
K3 K 0.83232 0.33232 0.25000 1.00000
K4 K 0.33232 0.16768 0.75000 1.00000
K5 K 0.66768 0.83232 0.75000 1.00000
K6 K 0.66768 0.83232 0.25000 1.00000
K7 K 0.33232 0.16768 0.25000 1.00000
K8 K 0.16768 0.66768 0.75000 1.00000
Y1 Y 0.00000 0.00000 0.12129 1.00000
Y2 Y 0.91137 0.74040 0.00000 1.00000
Y3 Y 0.50000 0.50000 0.62129 1.00000
Y4 Y 0.58863 0.24040 0.50000 1.00000
Y5 Y 0.41137 0.75960 0.50000 1.00000
Y6 Y 0.24040 0.41137 0.50000 1.00000
Y7 Y 0.74040 0.08863 0.00000 1.00000
Y8 Y 0.75960 0.58863 0.50000 1.00000
Y9 Y 0.08863 0.25960 0.00000 1.00000
Y10 Y 0.00000 0.00000 0.87871 1.00000
Y11 Y 0.25960 0.91137 0.00000 1.00000
Y12 Y 0.50000 0.50000 0.37871 1.00000
Ni1 Ni 0.50000 0.50000 0.50000 1.00000
Ni2 Ni 0.00000 0.00000 0.00000 1.00000
I1 I 0.00000 0.00000 0.26677 1.00000
I2 I 0.19402 0.39413 0.35946 1.00000
I3 I 0.10587 0.30598 0.14054 1.00000
I4 I 0.89413 0.69402 0.14054 1.00000
I5 I 0.80598 0.60587 0.64054 1.00000
I6 I 0.30346 0.09095 0.50000 1.00000
I7 I 0.69402 0.10587 0.85946 1.00000
I8 I 0.89413 0.69402 0.85946 1.00000
I9 I 0.50000 0.50000 0.23323 1.00000
I10 I 0.60587 0.19402 0.35946 1.00000
I11 I 0.59095 0.80346 0.00000 1.00000
I12 I 0.40905 0.19654 0.00000 1.00000
I13 I 0.39413 0.80598 0.35946 1.00000
I14 I 0.19402 0.39413 0.64054 1.00000
I15 I 0.30598 0.89413 0.85946 1.00000
I16 I 0.80346 0.40905 0.00000 1.00000
I17 I 0.09095 0.69654 0.50000 1.00000
I18 I 0.19654 0.59095 0.00000 1.00000
I19 I 0.69654 0.90905 0.50000 1.00000
I20 I 0.69402 0.10587 0.14054 1.00000
I21 I 0.50000 0.50000 0.76677 1.00000
I22 I 0.39413 0.80598 0.64054 1.00000
I23 I 0.80598 0.60587 0.35946 1.00000
I24 I 0.60587 0.19402 0.64054 1.00000
I25 I 0.90905 0.30346 0.50000 1.00000
I26 I 0.30598 0.89413 0.14054 1.00000
I27 I 0.10587 0.30598 0.85946 1.00000
I28 I 0.00000 0.00000 0.73323 1.00000
