KAs2PH6
Alexandria ALEXAlex-ID: agm004970592 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1223_spg58
KPH6 AsH PH4 K3As7
2022-07-23 14:11:40.519610
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004970592).
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 agm004970592
data_agm004970592
_cell_length_a 6.26760
_cell_length_b 7.51138
_cell_length_c 6.33609
_cell_angle_alpha 89.99990
_cell_angle_beta 89.99794
_cell_angle_gamma 90.00000
_cell_volume 298.29257
_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 0.00000 0.00000 1.00000
K2 K 0.00000 0.50000 0.50000 1.00000
As1 As 1.00000 0.95848 0.18856 1.00000
As2 As 0.50000 0.54151 0.68857 1.00000
As3 As 0.00000 0.04152 0.81144 1.00000
As4 As 0.50000 0.45849 0.31143 1.00000
P1 P 0.50000 0.00000 0.50000 1.00000
P2 P 0.00000 0.50000 0.00000 1.00000
H1 H 0.18203 0.45838 0.15487 1.00000
H2 H 0.68204 0.04162 0.65488 1.00000
H3 H 0.81797 0.54162 0.84513 1.00000
H4 H 0.31796 0.95838 0.34512 1.00000
H5 H 0.50001 0.65925 0.25230 1.00000
H6 H 0.00001 0.84075 0.75230 1.00000
H7 H 0.49999 0.34075 0.74770 1.00000
H8 H 0.99999 0.15925 0.24770 1.00000
H9 H 0.81797 0.45837 0.15488 1.00000
H10 H 0.31797 0.04163 0.65488 1.00000
H11 H 0.18203 0.54163 0.84512 1.00000
H12 H 0.68203 0.95837 0.34512 1.00000
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