HC9N10Cl7
Alexandria ALEXAlex-ID: agm005249564 · 空间群: C2/c (#15)
基础信息
化学式
HC9N10Cl7
Alex-ID
agm005249564
元素数
4
位点数
54
空间群
C2/c (#15)
晶系
monoclinic
体积
1,024.09
ų
晶胞参数 a
8.2978
Å
晶胞参数 b
8.2286
Å
晶胞参数 c
17.5832
Å
α 角
85.49
°
β 角
81.02
°
γ 角
59.72
°
组成
元素组成（原子分数）
组成信息
化学式
HC9N10Cl7
H
2.00 · 3.7%
C
18.00 · 33.3%
N
20.00 · 37.0%
Cl
14.00 · 25.9%
能量与稳定性
凸包上方能量
0.0619
eV/atom
形成能
-0.2770
eV/atom
校正后总能量
-364.0706
eV
原始总能量
-364.0706
eV
电子结构
间接带隙
3.4059
eV
直接带隙
3.4059
eV
费米能级态密度
0.0000
总磁矩
0.1298
μB
其他信息
原型 ID
AB7C9D10_0_spg15
分解产物
CCl4 H4NCl N2Cl C
计算时间
2024-10-18 12:35:31
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: agm005249564).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005249564
data_agm005249564
_cell_length_a 8.29783
_cell_length_b 8.22857
_cell_length_c 17.58321
_cell_angle_alpha 85.48690
_cell_angle_beta 81.02169
_cell_angle_gamma 59.72118
_cell_volume 1024.08646
_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 0.32664 0.34673 0.75000 1.00000
H2 H 0.67336 0.65327 0.25000 1.00000
C1 C 0.42260 0.96182 0.80236 1.00000
C2 C 0.57740 0.03818 0.19764 1.00000
C3 C 0.61558 0.96182 0.69764 1.00000
C4 C 0.38442 0.03818 0.30236 1.00000
C5 C 0.65498 0.69005 0.75000 1.00000
C6 C 0.34502 0.30995 0.25000 1.00000
C7 C 0.23472 0.58035 0.67938 1.00000
C8 C 0.76528 0.41965 0.32062 1.00000
C9 C 0.18492 0.58035 0.82062 1.00000
C10 C 0.81508 0.41965 0.17938 1.00000
C11 C 0.20522 0.82256 0.60288 1.00000
C12 C 0.79478 0.17744 0.39712 1.00000
C13 C 0.97222 0.82256 0.89712 1.00000
C14 C 0.02778 0.17744 0.10288 1.00000
C15 C 0.24112 0.56479 0.55246 1.00000
C16 C 0.75888 0.43521 0.44754 1.00000
C17 C 0.19409 0.56479 0.94754 1.00000
C18 C 0.80591 0.43521 0.05246 1.00000
N1 N 0.51186 0.77420 0.80632 1.00000
N2 N 0.48814 0.22580 0.19368 1.00000
N3 N 0.71394 0.77420 0.69368 1.00000
N4 N 0.28606 0.22580 0.30632 1.00000
N5 N 0.27213 0.47755 0.88027 1.00000
N6 N 0.72787 0.52245 0.11973 1.00000
N7 N 0.25032 0.47755 0.61973 1.00000
N8 N 0.74968 0.52245 0.38027 1.00000
N9 N 0.21878 0.73676 0.53876 1.00000
N10 N 0.78122 0.26324 0.46124 1.00000
N11 N 0.04446 0.73676 0.96124 1.00000
N12 N 0.95554 0.26324 0.03876 1.00000
N13 N 0.46742 0.06517 0.75000 1.00000
N14 N 0.53258 0.93483 0.25000 1.00000
N15 N 0.21286 0.75435 0.67396 1.00000
N16 N 0.78714 0.24565 0.32604 1.00000
N17 N 0.03279 0.75435 0.82604 1.00000
N18 N 0.96721 0.24565 0.17396 1.00000
N19 N 0.25367 0.49265 0.75000 1.00000
N20 N 0.74633 0.50735 0.25000 1.00000
Cl1 Cl 0.70192 0.55628 0.97316 1.00000
Cl2 Cl 0.29808 0.44372 0.02684 1.00000
Cl3 Cl 0.74180 0.55628 0.52684 1.00000
Cl4 Cl 0.25820 0.44372 0.47316 1.00000
Cl5 Cl 0.77551 0.44898 0.75000 1.00000
Cl6 Cl 0.22449 0.55102 0.25000 1.00000
Cl7 Cl 0.77559 0.04287 0.90813 1.00000
Cl8 Cl 0.22441 0.95713 0.09187 1.00000
Cl9 Cl 0.18155 0.04287 0.59187 1.00000
Cl10 Cl 0.81845 0.95713 0.40813 1.00000
Cl11 Cl 0.68549 0.08043 0.62904 1.00000
Cl12 Cl 0.31451 0.91957 0.37096 1.00000
Cl13 Cl 0.23408 0.08043 0.87096 1.00000
Cl14 Cl 0.76592 0.91957 0.12904 1.00000
