H3N
Alexandria ALEXAlex-ID: agm071240367 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_5195_spg1
H3N
2024-08-07 20:22:31.310491
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071240367).
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 agm071240367
data_agm071240367
_cell_length_a 5.39349
_cell_length_b 6.48055
_cell_length_c 4.65655
_cell_angle_alpha 82.58518
_cell_angle_beta 80.32492
_cell_angle_gamma 77.61341
_cell_volume 155.97698
_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
H1 H 0.18954 0.50214 0.31732 1.00000
H2 H 0.15868 0.19781 0.75232 1.00000
H3 H 0.69882 0.28868 0.68521 1.00000
H4 H 0.63008 0.94067 0.19854 1.00000
H5 H 0.32944 0.25285 0.98230 1.00000
H6 H 0.81927 0.30392 0.34095 1.00000
H7 H 0.43907 0.62140 0.23282 1.00000
H8 H 0.85408 0.85908 0.40787 1.00000
H9 H 0.75692 0.51493 0.51775 1.00000
H10 H 0.22988 0.64961 0.00229 1.00000
H11 H 0.21719 0.03251 0.04298 1.00000
H12 H 0.55678 0.94934 0.55672 1.00000
N1 N 0.66653 0.85925 0.39542 1.00000
N2 N 0.83050 0.35407 0.53708 1.00000
N3 N 0.29924 0.12960 0.88089 1.00000
N4 N 0.32398 0.54413 0.14953 1.00000
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