K2As2H5
Alexandria ALEXAlex-ID: agm005565798 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_668_spg1
KAsH2 KAsH4
2023-06-02 22:36:44.360747
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005565798).
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 agm005565798
data_agm005565798
_cell_length_a 5.52378
_cell_length_b 9.65433
_cell_length_c 8.64277
_cell_angle_alpha 129.03321
_cell_angle_beta 104.28719
_cell_angle_gamma 93.28596
_cell_volume 332.80597
_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 0.00913 0.85834 0.96115 1.00000
K2 K 0.52321 0.36265 0.93522 1.00000
K3 K 0.78767 0.93425 0.46522 1.00000
K4 K 0.24022 0.43408 0.44136 1.00000
As1 As 0.97105 0.41896 0.75636 1.00000
As2 As 0.14407 0.64816 0.15357 1.00000
As3 As 0.47055 0.92687 0.75378 1.00000
As4 As 0.60059 0.12953 0.14576 1.00000
H1 H 0.64199 0.98224 0.16730 1.00000
H2 H 0.17770 0.82484 0.67230 1.00000
H3 H 0.02845 0.52946 0.19823 1.00000
H4 H 0.99709 0.18188 0.93868 1.00000
H5 H 0.70542 0.46186 0.71456 1.00000
H6 H 0.29756 0.06095 0.44381 1.00000
H7 H 0.11003 0.13894 0.91837 1.00000
H8 H 0.72339 0.52578 0.40622 1.00000
H9 H 0.38678 0.13674 0.46178 1.00000
H10 H 0.68509 0.61647 0.46634 1.00000
获取直接链接