H9C6N11
Alexandria ALEXAlex-ID: agm005286716 · 空间群: C2/c (#15)
基础信息
化学式
H9C6N11
Alex-ID
agm005286716
元素数
3
位点数
156
空间群
C2/c (#15)
晶系
monoclinic
体积
1,576.29
ų
晶胞参数 a
10.4617
Å
晶胞参数 b
10.4617
Å
晶胞参数 c
16.3226
Å
α 角
86.93
°
β 角
86.93
°
γ 角
62.14
°
组成
元素组成（原子分数）
组成信息
化学式
H9C6N11
H
54.00 · 34.6%
C
36.00 · 23.1%
N
66.00 · 42.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.3651
eV/atom
校正后总能量
-1,088.8242
eV
原始总能量
-1,088.8242
eV
电子结构
间接带隙
3.6012
eV
直接带隙
3.6012
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A6B9C11_0_spg15
分解产物
H9C6N11
计算时间
2023-04-30 04:35:42.459075
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286716).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005286716
data_agm005286716
_cell_length_a 10.46166
_cell_length_b 10.46166
_cell_length_c 16.32256
_cell_angle_alpha 86.92619
_cell_angle_beta 86.92619
_cell_angle_gamma 62.14033
_cell_volume 1576.28894
_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 0.56226 0.02385 0.39893 1.00000
H2 H 0.43774 0.97615 0.60107 1.00000
H3 H 0.97615 0.43774 0.10107 1.00000
H4 H 0.02385 0.56226 0.89893 1.00000
H5 H 0.21010 0.21131 0.15452 1.00000
H6 H 0.78990 0.78869 0.84548 1.00000
H7 H 0.78869 0.78990 0.34548 1.00000
H8 H 0.21131 0.21010 0.65452 1.00000
H9 H 0.39574 0.59999 0.99229 1.00000
H10 H 0.60426 0.40001 0.00771 1.00000
H11 H 0.40001 0.60426 0.50771 1.00000
H12 H 0.59999 0.39574 0.49229 1.00000
H13 H 0.26850 0.95626 0.12772 1.00000
H14 H 0.73150 0.04374 0.87228 1.00000
H15 H 0.04374 0.73150 0.37228 1.00000
H16 H 0.95626 0.26850 0.62772 1.00000
H17 H 0.17900 0.01654 0.34099 1.00000
H18 H 0.82100 0.98346 0.65901 1.00000
H19 H 0.98346 0.82100 0.15901 1.00000
H20 H 0.01654 0.17900 0.84099 1.00000
H21 H 0.30571 0.07227 0.37328 1.00000
H22 H 0.69429 0.92773 0.62672 1.00000
H23 H 0.92773 0.69429 0.12672 1.00000
H24 H 0.07227 0.30571 0.87328 1.00000
H25 H 0.70365 0.02415 0.19749 1.00000
H26 H 0.29635 0.97585 0.80251 1.00000
H27 H 0.97585 0.29635 0.30251 1.00000
H28 H 0.02415 0.70365 0.69749 1.00000
H29 H 0.20037 0.83842 0.16232 1.00000
H30 H 0.79963 0.16158 0.83768 1.00000
H31 H 0.16158 0.79963 0.33768 1.00000
H32 H 0.83842 0.20037 0.66232 1.00000
H33 H 0.58932 0.21205 0.18692 1.00000
H34 H 0.41068 0.78795 0.81308 1.00000
H35 H 0.78795 0.41068 0.31308 1.00000
H36 H 0.21205 0.58932 0.68692 1.00000
H37 H 0.38266 0.14059 0.19720 1.00000
H38 H 0.61734 0.85941 0.80280 1.00000
H39 H 0.85941 0.61734 0.30280 1.00000
H40 H 0.14059 0.38266 0.69720 1.00000
H41 H 0.78703 0.90173 0.04281 1.00000
H42 H 0.21297 0.09827 0.95719 1.00000
H43 H 0.09827 0.21297 0.45719 1.00000
H44 H 0.90173 0.78703 0.54281 1.00000
H45 H 0.32763 0.78573 0.99251 1.00000
H46 H 0.67237 0.21427 0.00749 1.00000
H47 H 0.21427 0.67237 0.50749 1.00000
H48 H 0.78573 0.32763 0.49251 1.00000
H49 H 0.56542 0.43458 0.25000 1.00000
H50 H 0.43458 0.56542 0.75000 1.00000
H51 H 0.60488 0.01112 0.01863 1.00000
H52 H 0.39512 0.98888 0.98137 1.00000
H53 H 0.98888 0.39512 0.48137 1.00000
H54 H 0.01112 0.60488 0.51863 1.00000
C1 C 0.04846 0.05078 0.13628 1.00000
C2 C 0.95154 0.94922 0.86372 1.00000
C3 C 0.94922 0.95154 0.36372 1.00000
C4 C 0.05078 0.04846 0.63628 1.00000
C5 C 0.66783 0.79514 0.04805 1.00000
C6 C 0.33217 0.20486 0.95195 1.00000
C7 C 0.20486 0.33217 0.45195 1.00000
C8 C 0.79514 0.66783 0.54805 1.00000
C9 C 0.39623 0.87065 0.32669 1.00000
C10 C 0.60377 0.12935 0.67331 1.00000
C11 C 0.12935 0.60377 0.17331 1.00000
C12 C 0.87065 0.39623 0.82669 1.00000
C13 C 0.63905 0.72529 0.31716 1.00000
C14 C 0.36095 0.27471 0.68284 1.00000
C15 C 0.27471 0.36095 0.18284 1.00000
C16 C 0.72529 0.63905 0.81716 1.00000
C17 C 0.80501 0.14085 0.15455 1.00000
C18 C 0.19499 0.85915 0.84545 1.00000
C19 C 0.85915 0.19499 0.34545 1.00000
C20 C 0.14085 0.80501 0.65455 1.00000
C21 C 0.44861 0.23543 0.43053 1.00000
C22 C 0.55139 0.76457 0.56947 1.00000
C23 C 0.76457 0.55139 0.06947 1.00000
C24 C 0.23543 0.44861 0.93053 1.00000
C25 C 0.70928 0.10129 0.38469 1.00000
C26 C 0.29072 0.89871 0.61531 1.00000
C27 C 0.89871 0.29072 0.11531 1.00000
C28 C 0.10129 0.70928 0.88469 1.00000
C29 C 0.53307 0.68113 0.02931 1.00000
C30 C 0.46693 0.31887 0.97069 1.00000
C31 C 0.31887 0.46693 0.47069 1.00000
C32 C 0.68113 0.53307 0.52931 1.00000
C33 C 0.48399 0.64391 0.27965 1.00000
C34 C 0.51601 0.35609 0.72035 1.00000
C35 C 0.35609 0.51601 0.22035 1.00000
C36 C 0.64391 0.48399 0.77965 1.00000
N1 N 0.68443 0.91564 0.04338 1.00000
N2 N 0.31557 0.08436 0.95662 1.00000
N3 N 0.08436 0.31557 0.45662 1.00000
N4 N 0.91564 0.68443 0.54338 1.00000
N5 N 0.28425 0.99819 0.34560 1.00000
N6 N 0.71575 0.00181 0.65440 1.00000
N7 N 0.00181 0.71575 0.15440 1.00000
N8 N 0.99819 0.28425 0.84560 1.00000
N9 N 0.93588 0.02250 0.15210 1.00000
N10 N 0.06412 0.97750 0.84790 1.00000
N11 N 0.97750 0.06412 0.34790 1.00000
N12 N 0.02250 0.93588 0.65210 1.00000
N13 N 0.36670 0.76761 0.29759 1.00000
N14 N 0.63330 0.23239 0.70241 1.00000
N15 N 0.23239 0.63330 0.20241 1.00000
N16 N 0.76761 0.36670 0.79759 1.00000
N17 N 0.67000 0.78347 0.57071 1.00000
N18 N 0.33000 0.21653 0.42929 1.00000
N19 N 0.21653 0.33000 0.92929 1.00000
N20 N 0.78347 0.67000 0.07071 1.00000
N21 N 0.53019 0.85556 0.33675 1.00000
N22 N 0.46981 0.14444 0.66325 1.00000
N23 N 0.14444 0.46981 0.16325 1.00000
N24 N 0.85556 0.53019 0.83675 1.00000
N25 N 0.68837 0.12326 0.17724 1.00000
N26 N 0.31163 0.87674 0.82276 1.00000
N27 N 0.87674 0.31163 0.32276 1.00000
N28 N 0.12326 0.68837 0.67724 1.00000
N29 N 0.57420 0.11461 0.40712 1.00000
N30 N 0.42580 0.88539 0.59288 1.00000
N31 N 0.88539 0.42580 0.09288 1.00000
N32 N 0.11461 0.57420 0.90712 1.00000
N33 N 0.81589 0.96331 0.38130 1.00000
N34 N 0.18411 0.03669 0.61870 1.00000
N35 N 0.03669 0.18411 0.11870 1.00000
N36 N 0.96331 0.81589 0.88130 1.00000
N37 N 0.40723 0.68757 0.00968 1.00000
N38 N 0.59277 0.31243 0.99032 1.00000
N39 N 0.31243 0.59277 0.49032 1.00000
N40 N 0.68757 0.40723 0.50968 1.00000
N41 N 0.47101 0.52899 0.25000 1.00000
N42 N 0.52899 0.47101 0.75000 1.00000
N43 N 0.53717 0.80831 0.03200 1.00000
N44 N 0.46283 0.19169 0.96800 1.00000
N45 N 0.19169 0.46283 0.46800 1.00000
N46 N 0.80831 0.53717 0.53200 1.00000
N47 N 0.45151 0.35416 0.45491 1.00000
N48 N 0.54849 0.64584 0.54509 1.00000
N49 N 0.64584 0.54849 0.04509 1.00000
N50 N 0.35416 0.45151 0.95491 1.00000
N51 N 0.18234 0.93703 0.13621 1.00000
N52 N 0.81766 0.06297 0.86379 1.00000
N53 N 0.06297 0.81766 0.36379 1.00000
N54 N 0.93703 0.18234 0.63621 1.00000
N55 N 0.38608 0.37697 0.21074 1.00000
N56 N 0.61392 0.62303 0.78926 1.00000
N57 N 0.62303 0.61392 0.28926 1.00000
N58 N 0.37697 0.38608 0.71074 1.00000
N59 N 0.72243 0.22010 0.36562 1.00000
N60 N 0.27757 0.77990 0.63438 1.00000
N61 N 0.77990 0.27757 0.13438 1.00000
N62 N 0.22010 0.72243 0.86562 1.00000
N63 N 0.29449 0.22536 0.17368 1.00000
N64 N 0.70551 0.77464 0.82632 1.00000
N65 N 0.77464 0.70551 0.32632 1.00000
N66 N 0.22536 0.29449 0.67368 1.00000
