Pm2NpAs3
Alexandria ALEXAlex-ID: agm015157232 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1851_spg62
NpAs PmAs
2025-04-15 04:16:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015157232).
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 agm015157232
data_agm015157232
_cell_length_a 5.93005
_cell_length_b 8.38624
_cell_length_c 12.56051
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 624.64510
_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 0.25000 0.87497 0.74780 1.00000
Pm2 Pm 0.25000 0.37497 0.75220 1.00000
Pm3 Pm 0.25000 0.87504 0.41705 1.00000
Pm4 Pm 0.25000 0.37504 0.08295 1.00000
Pm5 Pm 0.75000 0.62496 0.91705 1.00000
Pm6 Pm 0.75000 0.12496 0.58295 1.00000
Pm7 Pm 0.75000 0.62503 0.24780 1.00000
Pm8 Pm 0.75000 0.12503 0.25220 1.00000
Np1 Np 0.25000 0.87619 0.08489 1.00000
Np2 Np 0.25000 0.37619 0.41511 1.00000
Np3 Np 0.75000 0.62381 0.58489 1.00000
Np4 Np 0.75000 0.12381 0.91511 1.00000
As1 As 0.25000 0.61903 0.58086 1.00000
As2 As 0.25000 0.11903 0.91914 1.00000
As3 As 0.25000 0.63287 0.92145 1.00000
As4 As 0.25000 0.13287 0.57855 1.00000
As5 As 0.25000 0.62524 0.24860 1.00000
As6 As 0.25000 0.12524 0.25140 1.00000
As7 As 0.75000 0.87476 0.74860 1.00000
As8 As 0.75000 0.37476 0.75140 1.00000
As9 As 0.75000 0.86713 0.42145 1.00000
As10 As 0.75000 0.36713 0.07855 1.00000
As11 As 0.75000 0.88097 0.08086 1.00000
As12 As 0.75000 0.38097 0.41914 1.00000
