Pr2Zr(CrN2)3
Alexandria ALEXAlex-ID: agm044692702 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_43_spg12
Pr3Cr10N11 PrZrN2 PrZr4N6 Pr2CrN4
2024-10-15 01:01:43.693973
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044692702).
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 agm044692702
data_agm044692702
_cell_length_a 7.53994
_cell_length_b 7.53994
_cell_length_c 6.11616
_cell_angle_alpha 88.24069
_cell_angle_beta 88.24069
_cell_angle_gamma 24.32256
_cell_volume 143.14084
_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
Pr1 Pr 0.80693 0.80693 0.74070 1.00000
Pr2 Pr 0.19307 0.19307 0.25930 1.00000
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Cr1 Cr 0.50000 0.50000 0.00000 1.00000
Cr2 Cr 0.88090 0.88090 0.21994 1.00000
Cr3 Cr 0.11910 0.11910 0.78006 1.00000
N1 N 0.35149 0.35149 0.43950 1.00000
N2 N 0.64475 0.64475 0.97227 1.00000
N3 N 0.64851 0.64851 0.56050 1.00000
N4 N 0.00913 0.00913 0.23299 1.00000
N5 N 0.99087 0.99087 0.76701 1.00000
N6 N 0.35525 0.35525 0.02773 1.00000
获取直接链接