KAs2H9
Alexandria ALEXAlex-ID: agm101445259 · 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
AB2C9_1140_spg1
KAsH4 AsH9 K3As7
2025-06-14 11:30:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101445259).
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
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# CIF generated by HEAS from Alexandria entry agm101445259
data_agm101445259
_cell_length_a 4.53676
_cell_length_b 6.65610
_cell_length_c 6.94259
_cell_angle_alpha 135.67793
_cell_angle_beta 87.09738
_cell_angle_gamma 92.03806
_cell_volume 146.29003
_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 0.75688 0.04367 0.93405 1.00000
As1 As 0.15333 0.63075 0.34833 1.00000
As2 As 0.54611 0.32570 0.69269 1.00000
H1 H 0.26220 0.77016 0.64664 1.00000
H2 H 0.03845 0.94457 0.49810 1.00000
H3 H 0.03585 0.48057 0.05269 1.00000
H4 H 0.47483 0.68167 0.28086 1.00000
H5 H 0.42580 0.19857 0.41878 1.00000
H6 H 0.38946 0.61473 0.85409 1.00000
H7 H 0.83044 0.42853 0.65186 1.00000
H8 H 0.82965 0.57182 0.41525 1.00000
H9 H 0.25698 0.30925 0.20668 1.00000
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