ThMn(PN3)2
Alexandria ALEXAlex-ID: agm067376232 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_307_spg15
ThMn(PN3)2
2025-01-05 20:23:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067376232).
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 agm067376232
data_agm067376232
_cell_length_a 6.58092
_cell_length_b 6.58092
_cell_length_c 5.28014
_cell_angle_alpha 78.45853
_cell_angle_beta 101.54147
_cell_angle_gamma 94.67634
_cell_volume 219.31590
_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
Th1 Th 0.69127 0.69127 0.75000 1.00000
Th2 Th 0.30873 0.30873 0.25000 1.00000
Mn1 Mn 0.09390 0.09390 0.75000 1.00000
Mn2 Mn 0.90610 0.90610 0.25000 1.00000
P1 P 0.62267 0.19432 0.78906 1.00000
P2 P 0.19432 0.62267 0.71094 1.00000
P3 P 0.37733 0.80568 0.21094 1.00000
P4 P 0.80568 0.37733 0.28906 1.00000
N1 N 0.80959 0.02902 0.86985 1.00000
N2 N 0.02902 0.80959 0.63015 1.00000
N3 N 0.19041 0.97098 0.13015 1.00000
N4 N 0.97098 0.19041 0.36985 1.00000
N5 N 0.38761 0.10927 0.69354 1.00000
N6 N 0.10927 0.38761 0.80646 1.00000
N7 N 0.61239 0.89073 0.30646 1.00000
N8 N 0.89073 0.61239 0.19354 1.00000
N9 N 0.63151 0.33110 0.02315 1.00000
N10 N 0.33110 0.63151 0.47685 1.00000
N11 N 0.36849 0.66890 0.97685 1.00000
N12 N 0.66890 0.36849 0.52315 1.00000
获取直接链接