H3N
Alexandria ALEXAlex-ID: agm070904282 · 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_320_spg204
H3N
2024-08-13 16:43:29.005565
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070904282).
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 agm070904282
data_agm070904282
_cell_length_a 6.38182
_cell_length_b 6.91602
_cell_length_c 4.04999
_cell_angle_alpha 68.41168
_cell_angle_beta 77.01418
_cell_angle_gamma 56.16101
_cell_volume 138.01310
_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 0.36110 0.23474 0.00475 1.00000
H2 H 0.71230 0.40257 0.54781 1.00000
H3 H 0.24782 0.90608 0.65983 1.00000
H4 H 0.63541 0.83198 0.37389 1.00000
H5 H 0.13982 0.18032 0.01571 1.00000
H6 H 0.85956 0.65660 0.66608 1.00000
H7 H 0.80918 0.11326 0.74873 1.00000
H8 H 0.33171 0.61858 0.84455 1.00000
H9 H 0.10682 0.33489 0.26524 1.00000
H10 H 0.31974 0.77251 0.08048 1.00000
H11 H 0.93183 0.74096 0.24254 1.00000
H12 H 0.60950 0.26746 0.42740 1.00000
N1 N 0.23771 0.18865 0.17295 1.00000
N2 N 0.65256 0.28023 0.64433 1.00000
N3 N 0.22780 0.78585 0.88886 1.00000
N4 N 0.81715 0.68532 0.41684 1.00000
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