H3N
Alexandria ALEXAlex-ID: agm071024757 · 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_5191_spg1
H3N
2024-08-07 20:32:25.507259
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071024757).
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 agm071024757
data_agm071024757
_cell_length_a 4.54280
_cell_length_b 3.32503
_cell_length_c 9.00329
_cell_angle_alpha 92.97594
_cell_angle_beta 90.10161
_cell_angle_gamma 91.34690
_cell_volume 135.77252
_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 0.34926 0.14156 0.87080 1.00000
H2 H 0.85206 0.15177 0.13676 1.00000
H3 H 0.17006 0.68004 0.28591 1.00000
H4 H 0.67522 0.51633 0.70794 1.00000
H5 H 0.66580 0.50930 0.22457 1.00000
H6 H 0.36020 0.03665 0.37897 1.00000
H7 H 0.17332 0.48669 0.78404 1.00000
H8 H 0.84963 0.17516 0.60671 1.00000
H9 H 0.17249 0.69575 0.46797 1.00000
H10 H 0.17440 0.49420 0.96650 1.00000
H11 H 0.67731 0.48255 0.04238 1.00000
H12 H 0.66501 0.52388 0.52598 1.00000
N1 N 0.80203 0.47584 0.61416 1.00000
N2 N 0.30506 0.73527 0.37704 1.00000
N3 N 0.80354 0.45171 0.13572 1.00000
N4 N 0.30461 0.44327 0.87455 1.00000
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