AlPNCl5
Alexandria ALEXAlex-ID: agm003220573 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD5_89_spg2
AlP3(NCl3)3 AlCl3
2021-12-06 13:52:59.303323
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003220573).
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 agm003220573
data_agm003220573
_cell_length_a 7.53996
_cell_length_b 8.80191
_cell_length_c 8.83114
_cell_angle_alpha 64.89166
_cell_angle_beta 76.37793
_cell_angle_gamma 68.83737
_cell_volume 492.55757
_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
Al1 Al 0.08079 0.43429 0.37365 1.00000
Al2 Al 0.91921 0.56571 0.62635 1.00000
Cl1 Cl 0.00429 0.23436 0.35239 1.00000
Cl2 Cl 0.99571 0.76564 0.64761 1.00000
Cl3 Cl 0.29345 0.51973 0.18195 1.00000
Cl4 Cl 0.70655 0.48027 0.81805 1.00000
Cl5 Cl 0.44876 0.80339 0.39084 1.00000
Cl6 Cl 0.55124 0.19661 0.60916 1.00000
Cl7 Cl 0.75131 0.00892 0.20021 1.00000
Cl8 Cl 0.24869 0.99108 0.79979 1.00000
Cl9 Cl 0.72417 0.72667 0.08004 1.00000
Cl10 Cl 0.27583 0.27333 0.91996 1.00000
N1 N 0.86774 0.62019 0.40542 1.00000
N2 N 0.13226 0.37981 0.59458 1.00000
P1 P 0.71852 0.76894 0.28588 1.00000
P2 P 0.28148 0.23106 0.71412 1.00000
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