HfPN3
Alexandria ALEXAlex-ID: agm059477552 · 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
ABC3_4814_spg15
HfPN3
2025-03-01 09:00:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm059477552).
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 agm059477552
data_agm059477552
_cell_length_a 6.59851
_cell_length_b 6.59851
_cell_length_c 5.24834
_cell_angle_alpha 78.80023
_cell_angle_beta 101.19977
_cell_angle_gamma 96.18084
_cell_volume 219.31197
_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
Hf1 Hf 0.17434 0.17434 0.75000 1.00000
Hf2 Hf 0.82566 0.82566 0.25000 1.00000
Hf3 Hf 0.60234 0.60234 0.75000 1.00000
Hf4 Hf 0.39766 0.39766 0.25000 1.00000
P1 P 0.88376 0.30268 0.24445 1.00000
P2 P 0.30268 0.88376 0.25555 1.00000
P3 P 0.11624 0.69732 0.75555 1.00000
P4 P 0.69732 0.11624 0.74445 1.00000
N1 N 0.62842 0.88415 0.86811 1.00000
N2 N 0.88415 0.62842 0.63189 1.00000
N3 N 0.37158 0.11585 0.13189 1.00000
N4 N 0.11585 0.37158 0.36811 1.00000
N5 N 0.89049 0.17498 0.99472 1.00000
N6 N 0.17498 0.89049 0.50528 1.00000
N7 N 0.10951 0.82502 0.00528 1.00000
N8 N 0.82502 0.10951 0.49472 1.00000
N9 N 0.51542 0.27538 0.65439 1.00000
N10 N 0.27538 0.51542 0.84561 1.00000
N11 N 0.48458 0.72462 0.34561 1.00000
N12 N 0.72462 0.48458 0.15439 1.00000
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