Pm3As2P
Alexandria ALEXAlex-ID: agm005653235 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_36_spg70
PmAs PmP
2023-08-24 08:41:47.097185
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653235).
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 agm005653235
data_agm005653235
_cell_length_a 7.28136
_cell_length_b 7.28136
_cell_length_c 13.28670
_cell_angle_alpha 100.52317
_cell_angle_beta 100.52317
_cell_angle_gamma 109.48006
_cell_volume 630.00348
_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
Pm1 Pm 0.16557 0.67041 0.83123 1.00000
Pm2 Pm 0.66566 0.16082 0.83123 1.00000
Pm3 Pm 0.08443 0.07959 0.66877 1.00000
Pm4 Pm 0.58434 0.58918 0.66877 1.00000
Pm5 Pm 0.00521 0.50521 0.50000 1.00000
Pm6 Pm 0.49479 0.99479 0.50000 1.00000
Pm7 Pm 0.41082 0.41566 0.33123 1.00000
Pm8 Pm 0.92041 0.91557 0.33123 1.00000
Pm9 Pm 0.83918 0.33434 0.16877 1.00000
Pm10 Pm 0.32959 0.83443 0.16877 1.00000
Pm11 Pm 0.24479 0.24479 1.00000 1.00000
Pm12 Pm 0.75521 0.75521 0.00000 1.00000
As1 As 0.99967 0.49967 0.99934 1.00000
As2 As 0.41712 0.41712 0.83424 1.00000
As3 As 0.83288 0.33288 0.66576 1.00000
As4 As 0.25033 0.25033 0.50066 1.00000
As5 As 0.74967 0.74967 0.49934 1.00000
As6 As 0.66712 0.16712 0.33424 1.00000
As7 As 0.58288 0.58288 0.16576 1.00000
As8 As 0.50033 0.00033 0.00066 1.00000
P1 P 0.91665 0.91665 0.83331 1.00000
P2 P 0.33335 0.83335 0.66669 1.00000
P3 P 0.16665 0.66665 0.33331 1.00000
P4 P 0.08335 0.08335 0.16669 1.00000
