ZnH9C4(NO2)3
Alexandria ALEXAlex-ID: agm005236162 · 空间群: Pnna (#52)
基础信息
化学式
ZnH9C4(NO2)3
Alex-ID
agm005236162
元素数
5
位点数
92
空间群
Pnna (#52)
晶系
orthorhombic
体积
915.23
ų
晶胞参数 a
8.5205
Å
晶胞参数 b
11.9112
Å
晶胞参数 c
9.0179
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
ZnH9C4(NO2)3
Zn
4.00 · 4.3%
H
36.00 · 39.1%
C
16.00 · 17.4%
N
12.00 · 13.0%
O
24.00 · 26.1%
能量与稳定性
凸包上方能量
0.0872
eV/atom
形成能
-1.0144
eV/atom
校正后总能量
-577.0738
eV
原始总能量
-560.2188
eV
电子结构
间接带隙
4.5642
eV
直接带隙
4.5642
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C4D6E9_2_spg33
分解产物
H6C(NO)2 ZnH3CNO3 H5CNO3 HCNO C
计算时间
2024-10-05 15:07:27
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: agm005236162).
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 agm005236162
data_agm005236162
_cell_length_a 8.52052
_cell_length_b 11.91123
_cell_length_c 9.01795
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 915.23069
_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
Zn1 Zn 0.25547 0.75000 0.25000 1.00000
Zn2 Zn 0.24453 0.25000 0.25000 1.00000
Zn3 Zn 0.74453 0.25000 0.75000 1.00000
Zn4 Zn 0.75547 0.75000 0.75000 1.00000
H1 H 0.25000 0.50000 0.17724 1.00000
H2 H 0.25000 0.00000 0.32276 1.00000
H3 H 0.75000 0.50000 0.82276 1.00000
H4 H 0.75000 0.00000 0.67724 1.00000
H5 H 0.59266 0.71409 0.42715 1.00000
H6 H 0.90734 0.28591 0.42715 1.00000
H7 H 0.59266 0.78591 0.07285 1.00000
H8 H 0.90734 0.21409 0.07285 1.00000
H9 H 0.40734 0.28591 0.57285 1.00000
H10 H 0.09266 0.71409 0.57285 1.00000
H11 H 0.40734 0.21409 0.92715 1.00000
H12 H 0.09266 0.78591 0.92715 1.00000
H13 H 0.32466 0.58221 0.57053 1.00000
H14 H 0.17534 0.41779 0.57053 1.00000
H15 H 0.32466 0.91779 0.92947 1.00000
H16 H 0.17534 0.08221 0.92947 1.00000
H17 H 0.67534 0.41779 0.42947 1.00000
H18 H 0.82466 0.58221 0.42947 1.00000
H19 H 0.67534 0.08221 0.07053 1.00000
H20 H 0.82466 0.91779 0.07053 1.00000
H21 H 0.41626 0.62268 0.74038 1.00000
H22 H 0.08374 0.37732 0.74038 1.00000
H23 H 0.41626 0.87732 0.75962 1.00000
H24 H 0.08374 0.12268 0.75962 1.00000
H25 H 0.58374 0.37732 0.25962 1.00000
H26 H 0.91626 0.62268 0.25962 1.00000
H27 H 0.58374 0.12268 0.24038 1.00000
H28 H 0.91626 0.87732 0.24038 1.00000
H29 H 0.30689 0.56246 0.96162 1.00000
H30 H 0.19311 0.43754 0.96162 1.00000
H31 H 0.30689 0.93754 0.53838 1.00000
H32 H 0.19311 0.06246 0.53838 1.00000
H33 H 0.69311 0.43754 0.03838 1.00000
H34 H 0.80689 0.56246 0.03838 1.00000
H35 H 0.69311 0.06246 0.46162 1.00000
H36 H 0.80689 0.93754 0.46162 1.00000
C1 C 0.25000 0.50000 0.29912 1.00000
C2 C 0.25000 0.00000 0.20088 1.00000
C3 C 0.75000 0.50000 0.70088 1.00000
C4 C 0.75000 0.00000 0.79912 1.00000
C5 C 0.52084 0.77777 0.48563 1.00000
C6 C 0.97916 0.22223 0.48563 1.00000
C7 C 0.52084 0.72223 0.01437 1.00000
C8 C 0.97916 0.27777 0.01437 1.00000
C9 C 0.47916 0.22223 0.51437 1.00000
C10 C 0.02084 0.77777 0.51437 1.00000
C11 C 0.47916 0.27777 0.98563 1.00000
C12 C 0.02084 0.72223 0.98563 1.00000
C13 C 0.25000 0.50000 0.75690 1.00000
C14 C 0.25000 0.00000 0.74310 1.00000
C15 C 0.75000 0.50000 0.24310 1.00000
C16 C 0.75000 0.00000 0.25690 1.00000
N1 N 0.33740 0.57481 0.68295 1.00000
N2 N 0.16260 0.42519 0.68295 1.00000
N3 N 0.33740 0.92519 0.81705 1.00000
N4 N 0.16260 0.07481 0.81705 1.00000
N5 N 0.66260 0.42519 0.31705 1.00000
N6 N 0.83740 0.57481 0.31705 1.00000
N7 N 0.66260 0.07481 0.18295 1.00000
N8 N 0.83740 0.92519 0.18295 1.00000
N9 N 0.25000 0.50000 0.90487 1.00000
N10 N 0.25000 0.00000 0.59513 1.00000
N11 N 0.75000 0.50000 0.09513 1.00000
N12 N 0.75000 0.00000 0.40487 1.00000
O1 O 0.26005 0.59389 0.36557 1.00000
O2 O 0.23995 0.40611 0.36557 1.00000
O3 O 0.26005 0.90611 0.13443 1.00000
O4 O 0.23995 0.09389 0.13443 1.00000
O5 O 0.73995 0.40611 0.63443 1.00000
O6 O 0.76005 0.59389 0.63443 1.00000
O7 O 0.73995 0.09389 0.86557 1.00000
O8 O 0.76005 0.90611 0.86557 1.00000
O9 O 0.40058 0.81730 0.42017 1.00000
O10 O 0.09942 0.18270 0.42017 1.00000
O11 O 0.40058 0.68270 0.07983 1.00000
O12 O 0.09942 0.31730 0.07983 1.00000
O13 O 0.59942 0.18270 0.57983 1.00000
O14 O 0.90058 0.81730 0.57983 1.00000
O15 O 0.59942 0.31730 0.92017 1.00000
O16 O 0.90058 0.68270 0.92017 1.00000
O17 O 0.56178 0.80762 0.61512 1.00000
O18 O 0.93822 0.19238 0.61512 1.00000
O19 O 0.56178 0.69238 0.88488 1.00000
O20 O 0.93822 0.30762 0.88488 1.00000
O21 O 0.43822 0.19238 0.38488 1.00000
O22 O 0.06178 0.80762 0.38488 1.00000
O23 O 0.43822 0.30762 0.11512 1.00000
O24 O 0.06178 0.69238 0.11512 1.00000
