AsPH4
Alexandria ALEXAlex-ID: agm005864366 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_2384_spg14
PH3 AsH
2023-07-10 01:24:30.597553
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005864366).
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 agm005864366
data_agm005864366
_cell_length_a 4.91678
_cell_length_b 6.36859
_cell_length_c 12.74135
_cell_angle_alpha 90.00002
_cell_angle_beta 90.00000
_cell_angle_gamma 91.68750
_cell_volume 398.79666
_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 0.58758 0.33753 0.00949 1.00000
As2 As 0.91242 0.16247 0.50949 1.00000
As3 As 0.08758 0.83753 0.49051 1.00000
As4 As 0.41242 0.66247 0.99051 1.00000
P1 P 0.90670 0.07788 0.81824 1.00000
P2 P 0.59330 0.42212 0.31824 1.00000
P3 P 0.40670 0.57788 0.68176 1.00000
P4 P 0.09330 0.92212 0.18176 1.00000
H1 H 0.89414 0.91297 0.89429 1.00000
H2 H 0.11464 0.98133 0.75823 1.00000
H3 H 0.80932 0.51233 0.25650 1.00000
H4 H 0.13243 0.25974 0.43528 1.00000
H5 H 0.69068 0.98767 0.75650 1.00000
H6 H 0.36757 0.24026 0.93528 1.00000
H7 H 0.38536 0.51867 0.25823 1.00000
H8 H 0.60586 0.58703 0.39429 1.00000
H9 H 0.39414 0.41297 0.60571 1.00000
H10 H 0.61464 0.48133 0.74177 1.00000
H11 H 0.63243 0.75974 0.06472 1.00000
H12 H 0.30932 0.01233 0.24350 1.00000
H13 H 0.86757 0.74026 0.56472 1.00000
H14 H 0.19068 0.48767 0.74350 1.00000
H15 H 0.88536 0.01867 0.24177 1.00000
H16 H 0.10586 0.08703 0.10571 1.00000
