KNpGaI6
Alexandria ALEXAlex-ID: agm005102452 · 空间群: P4_2nm (#102)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_13_spg102
KGaI3 NpI3
2022-08-07 19:50:23.947438
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005102452).
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 agm005102452
data_agm005102452
_cell_length_a 7.82041
_cell_length_b 7.82041
_cell_length_c 14.34756
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 877.48050
_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 0.50000 0.50000 0.49664 1.00000
K2 K 0.00000 0.00000 0.99664 1.00000
Np1 Np 0.50000 0.50000 0.83254 1.00000
Np2 Np 0.00000 0.00000 0.33254 1.00000
Ga1 Ga 0.50000 0.50000 0.16054 1.00000
Ga2 Ga 0.00000 0.00000 0.66054 1.00000
I1 I 0.18000 0.82000 0.49191 1.00000
I2 I 0.82000 0.18000 0.49191 1.00000
I3 I 0.32000 0.32000 0.99191 1.00000
I4 I 0.68000 0.68000 0.99191 1.00000
I5 I 0.19931 0.80069 0.18905 1.00000
I6 I 0.80069 0.19931 0.18905 1.00000
I7 I 0.30069 0.30069 0.68905 1.00000
I8 I 0.69931 0.69931 0.68905 1.00000
I9 I 0.77151 0.22849 0.82418 1.00000
I10 I 0.22849 0.77151 0.82418 1.00000
I11 I 0.72849 0.72849 0.32418 1.00000
I12 I 0.27151 0.27151 0.32418 1.00000
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