H6C4N2O
Alexandria ALEXAlex-ID: agm091017461 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D6_131_spg14
H6C(NO)2 H3N C
2025-05-27 02:16:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091017461).
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 agm091017461
data_agm091017461
_cell_length_a 7.64502
_cell_length_b 8.47788
_cell_length_c 8.39367
_cell_angle_alpha 90.00000
_cell_angle_beta 113.88526
_cell_angle_gamma 90.00000
_cell_volume 497.43242
_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 0.40923 0.30782 0.06035 1.00000
H2 H 0.59077 0.80782 0.43965 1.00000
H3 H 0.59077 0.69218 0.93965 1.00000
H4 H 0.40923 0.19218 0.56035 1.00000
H5 H 0.24224 0.44594 0.92275 1.00000
H6 H 0.75776 0.94594 0.57725 1.00000
H7 H 0.75776 0.55406 0.07725 1.00000
H8 H 0.24224 0.05406 0.42275 1.00000
H9 H 0.39112 0.64768 0.13404 1.00000
H10 H 0.60888 0.14768 0.36596 1.00000
H11 H 0.60888 0.35232 0.86596 1.00000
H12 H 0.39112 0.85232 0.63404 1.00000
H13 H 0.54189 0.50611 0.28312 1.00000
H14 H 0.45811 0.00611 0.21688 1.00000
H15 H 0.45811 0.49389 0.71688 1.00000
H16 H 0.54189 0.99389 0.78312 1.00000
H17 H 0.06050 0.16705 0.91764 1.00000
H18 H 0.93950 0.66705 0.58236 1.00000
H19 H 0.93950 0.83295 0.08236 1.00000
H20 H 0.06050 0.33295 0.41764 1.00000
H21 H 0.93044 0.17852 0.05343 1.00000
H22 H 0.06956 0.67852 0.44657 1.00000
H23 H 0.06956 0.82148 0.94657 1.00000
H24 H 0.93044 0.32148 0.55343 1.00000
C1 C 0.15186 0.33570 0.10665 1.00000
C2 C 0.84814 0.83570 0.39335 1.00000
C3 C 0.84814 0.66430 0.89335 1.00000
C4 C 0.15186 0.16430 0.60665 1.00000
C5 C 0.30734 0.40064 0.05689 1.00000
C6 C 0.69266 0.90064 0.44311 1.00000
C7 C 0.69266 0.59936 0.94311 1.00000
C8 C 0.30734 0.09936 0.55689 1.00000
C9 C 0.39399 0.53103 0.19179 1.00000
C10 C 0.60601 0.03103 0.30821 1.00000
C11 C 0.60601 0.46897 0.80821 1.00000
C12 C 0.39399 0.96897 0.69179 1.00000
C13 C 0.26792 0.53078 0.29351 1.00000
C14 C 0.73208 0.03078 0.20649 1.00000
C15 C 0.73208 0.46922 0.70649 1.00000
C16 C 0.26792 0.96922 0.79351 1.00000
N1 N 0.04216 0.21677 0.02304 1.00000
N2 N 0.95784 0.71677 0.47696 1.00000
N3 N 0.95784 0.78323 0.97696 1.00000
N4 N 0.04216 0.28323 0.52304 1.00000
N5 N 0.13473 0.41080 0.24033 1.00000
N6 N 0.86527 0.91080 0.25967 1.00000
N7 N 0.86527 0.58920 0.75967 1.00000
N8 N 0.13473 0.08920 0.74033 1.00000
O1 O 0.28261 0.62698 0.41044 1.00000
O2 O 0.71739 0.12698 0.08956 1.00000
O3 O 0.71739 0.37302 0.58956 1.00000
O4 O 0.28261 0.87302 0.91044 1.00000
