PHN2
Alexandria ALEXAlex-ID: agm005279587 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_12265_spg13
PHN2
2024-10-05 14:42:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005279587).
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 agm005279587
data_agm005279587
_cell_length_a 4.89250
_cell_length_b 8.04345
_cell_length_c 8.31093
_cell_angle_alpha 108.83009
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 309.55282
_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
P1 P 0.71153 0.31779 0.26552 1.00000
P2 P 0.71153 0.68221 0.23448 1.00000
P3 P 0.28847 0.68221 0.73448 1.00000
P4 P 0.28847 0.31779 0.76552 1.00000
P5 P 0.80682 0.18172 0.87954 1.00000
P6 P 0.80682 0.81828 0.62046 1.00000
P7 P 0.19318 0.81828 0.12046 1.00000
P8 P 0.19318 0.18172 0.37954 1.00000
H1 H 0.29719 0.45647 0.36591 1.00000
H2 H 0.29719 0.54353 0.13409 1.00000
H3 H 0.70281 0.54353 0.63409 1.00000
H4 H 0.70281 0.45647 0.86591 1.00000
H5 H 0.69542 0.04058 0.06978 1.00000
H6 H 0.69542 0.95942 0.43022 1.00000
H7 H 0.30458 0.95942 0.93022 1.00000
H8 H 0.30458 0.04058 0.56978 1.00000
N1 N 0.80236 0.50000 0.25000 1.00000
N2 N 0.19764 0.50000 0.75000 1.00000
N3 N 0.71849 0.16741 0.07031 1.00000
N4 N 0.71849 0.83259 0.42969 1.00000
N5 N 0.28151 0.83259 0.92969 1.00000
N6 N 0.28151 0.16741 0.57031 1.00000
N7 N 0.38707 0.33571 0.33824 1.00000
N8 N 0.38707 0.66429 0.16176 1.00000
N9 N 0.61293 0.66429 0.66176 1.00000
N10 N 0.61293 0.33571 0.83824 1.00000
N11 N 0.71418 0.00000 0.75000 1.00000
N12 N 0.28582 0.00000 0.25000 1.00000
N13 N 0.88219 0.24513 0.39242 1.00000
N14 N 0.88219 0.75487 0.10758 1.00000
N15 N 0.11781 0.75487 0.60758 1.00000
N16 N 0.11781 0.24513 0.89242 1.00000
