K2SiAs2
Alexandria ALEXAlex-ID: agm003019676 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_35_spg127
K2SiAs2
2017-08-16 17:49:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003019676).
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 agm003019676
data_agm003019676
_cell_length_a 7.03753
_cell_length_b 7.03753
_cell_length_c 5.37509
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 266.21105
_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
As1 As 0.37378 0.87378 0.00000 1.00000
As2 As 0.87378 0.62622 0.00000 1.00000
As3 As 0.62622 0.12622 0.00000 1.00000
As4 As 0.12622 0.37378 0.00000 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
Si2 Si 0.50000 0.50000 0.00000 1.00000
K1 K 0.17824 0.67824 0.50000 1.00000
K2 K 0.67824 0.82176 0.50000 1.00000
K3 K 0.82176 0.32176 0.50000 1.00000
K4 K 0.32176 0.17824 0.50000 1.00000
