ZnH24C6(N7O6)2
Alexandria ALEXAlex-ID: agm006223147 · 空间群: C2/c (#15)
基础信息
化学式
ZnH24C6(N7O6)2
Alex-ID
agm006223147
元素数
5
位点数
114
空间群
C2/c (#15)
晶系
monoclinic
体积
1,155.32
ų
晶胞参数 a
12.6301
Å
晶胞参数 b
12.6301
Å
晶胞参数 c
7.6284
Å
α 角
77.68
°
β 角
77.68
°
γ 角
93.02
°
组成
元素组成（原子分数）
组成信息
化学式
ZnH24C6(N7O6)2
Zn
2.00 · 1.8%
H
48.00 · 42.1%
C
12.00 · 10.5%
N
28.00 · 24.6%
O
24.00 · 21.1%
能量与稳定性
凸包上方能量
0.1125
eV/atom
形成能
-0.8531
eV/atom
校正后总能量
-707.6661
eV
原始总能量
-690.8112
eV
电子结构
间接带隙
3.3612
eV
直接带隙
3.3612
eV
费米能级态密度
0.0000
总磁矩
0.1257
μB
其他信息
原型 ID
AB6C12D14E24_0_spg15
分解产物
H6C(NO)2 ZnH3CNO3 H5CNO3 HCNO ZnC2(N2O)4
计算时间
2024-11-08 08:07:36
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: agm006223147).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006223147
data_agm006223147
_cell_length_a 12.63006
_cell_length_b 12.63006
_cell_length_c 7.62836
_cell_angle_alpha 77.68275
_cell_angle_beta 77.68275
_cell_angle_gamma 93.02145
_cell_volume 1155.32382
_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 0.18163 0.81837 0.75000 1.00000
Zn2 Zn 0.81837 0.18163 0.25000 1.00000
H1 H 0.38162 0.12747 0.72203 1.00000
H2 H 0.87253 0.61838 0.77797 1.00000
H3 H 0.61838 0.87253 0.27797 1.00000
H4 H 0.12747 0.38162 0.22203 1.00000
H5 H 0.39672 0.11152 0.94672 1.00000
H6 H 0.88848 0.60328 0.55328 1.00000
H7 H 0.60328 0.88848 0.05328 1.00000
H8 H 0.11152 0.39672 0.44672 1.00000
H9 H 0.28653 0.83120 0.06302 1.00000
H10 H 0.16880 0.71347 0.43698 1.00000
H11 H 0.71347 0.16880 0.93698 1.00000
H12 H 0.83120 0.28653 0.56302 1.00000
H13 H 0.32176 0.94024 0.16052 1.00000
H14 H 0.05976 0.67824 0.33948 1.00000
H15 H 0.67824 0.05976 0.83948 1.00000
H16 H 0.94024 0.32176 0.66052 1.00000
H17 H 0.92923 0.96530 0.13908 1.00000
H18 H 0.03470 0.07077 0.36092 1.00000
H19 H 0.07077 0.03470 0.86092 1.00000
H20 H 0.96530 0.92923 0.63908 1.00000
H21 H 0.85181 0.84111 0.26420 1.00000
H22 H 0.15889 0.14819 0.23580 1.00000
H23 H 0.14819 0.15889 0.73580 1.00000
H24 H 0.84111 0.85181 0.76420 1.00000
H25 H 0.00111 0.68025 0.01269 1.00000
H26 H 0.31975 0.99889 0.48731 1.00000
H27 H 0.99889 0.31975 0.98731 1.00000
H28 H 0.68025 0.00111 0.51269 1.00000
H29 H 0.89676 0.68066 0.20200 1.00000
H30 H 0.31934 0.10324 0.29800 1.00000
H31 H 0.10324 0.31934 0.79800 1.00000
H32 H 0.68066 0.89676 0.70200 1.00000
H33 H 0.40463 0.65321 0.07317 1.00000
H34 H 0.34679 0.59537 0.42683 1.00000
H35 H 0.59537 0.34679 0.92683 1.00000
H36 H 0.65321 0.40463 0.57317 1.00000
H37 H 0.38413 0.52239 0.04261 1.00000
H38 H 0.47761 0.61587 0.45739 1.00000
H39 H 0.61587 0.47761 0.95739 1.00000
H40 H 0.52239 0.38413 0.54261 1.00000
H41 H 0.16417 0.57486 0.83604 1.00000
H42 H 0.42514 0.83583 0.66396 1.00000
H43 H 0.83583 0.42514 0.16396 1.00000
H44 H 0.57486 0.16417 0.33604 1.00000
H45 H 0.26008 0.48170 0.88329 1.00000
H46 H 0.51830 0.73992 0.61671 1.00000
H47 H 0.73992 0.51830 0.11671 1.00000
H48 H 0.48170 0.26008 0.38329 1.00000
C1 C 0.33755 0.97313 0.87722 1.00000
C2 C 0.02687 0.66245 0.62278 1.00000
C3 C 0.66245 0.02687 0.12278 1.00000
C4 C 0.97313 0.33755 0.37722 1.00000
C5 C 0.98788 0.82683 0.07328 1.00000
C6 C 0.17317 0.01212 0.42672 1.00000
C7 C 0.01212 0.17317 0.92672 1.00000
C8 C 0.82683 0.98788 0.57328 1.00000
C9 C 0.27086 0.62328 0.97332 1.00000
C10 C 0.37672 0.72914 0.52668 1.00000
C11 C 0.72914 0.37672 0.02668 1.00000
C12 C 0.62328 0.27086 0.47332 1.00000
N1 N 0.38349 0.07635 0.84363 1.00000
N2 N 0.92365 0.61651 0.65637 1.00000
N3 N 0.61651 0.92365 0.15637 1.00000
N4 N 0.07635 0.38349 0.34363 1.00000
N5 N 0.31946 0.90939 0.04789 1.00000
N6 N 0.09061 0.68054 0.45211 1.00000
N7 N 0.68054 0.09061 0.95211 1.00000
N8 N 0.90939 0.31946 0.54789 1.00000
N9 N 0.92100 0.88175 0.17408 1.00000
N10 N 0.11825 0.07900 0.32592 1.00000
N11 N 0.07900 0.11825 0.82592 1.00000
N12 N 0.88175 0.92100 0.67408 1.00000
N13 N 0.97108 0.71535 0.11995 1.00000
N14 N 0.28465 0.02892 0.38005 1.00000
N15 N 0.02892 0.28465 0.88005 1.00000
N16 N 0.71535 0.97108 0.61995 1.00000
N17 N 0.35319 0.59401 0.05514 1.00000
N18 N 0.40599 0.64681 0.44486 1.00000
N19 N 0.64681 0.40599 0.94486 1.00000
N20 N 0.59401 0.35319 0.55514 1.00000
N21 N 0.22274 0.54900 0.90399 1.00000
N22 N 0.45100 0.77726 0.59601 1.00000
N23 N 0.77726 0.45100 0.09601 1.00000
N24 N 0.54900 0.22274 0.40399 1.00000
N25 N 0.34915 0.29892 0.04264 1.00000
N26 N 0.70108 0.65085 0.45736 1.00000
N27 N 0.65085 0.70108 0.95736 1.00000
N28 N 0.29892 0.34915 0.54264 1.00000
O1 O 0.31613 0.93562 0.74289 1.00000
O2 O 0.06438 0.68387 0.75711 1.00000
O3 O 0.68387 0.06438 0.25711 1.00000
O4 O 0.93562 0.31613 0.24289 1.00000
O5 O 0.06703 0.87690 0.94272 1.00000
O6 O 0.12310 0.93297 0.55728 1.00000
O7 O 0.93297 0.12310 0.05728 1.00000
O8 O 0.87690 0.06703 0.44272 1.00000
O9 O 0.23694 0.71719 0.96916 1.00000
O10 O 0.28281 0.76306 0.53084 1.00000
O11 O 0.76306 0.28281 0.03084 1.00000
O12 O 0.71719 0.23694 0.46916 1.00000
O13 O 0.39639 0.38777 0.93729 1.00000
O14 O 0.61223 0.60361 0.56271 1.00000
O15 O 0.60361 0.61223 0.06271 1.00000
O16 O 0.38777 0.39639 0.43729 1.00000
O17 O 0.24605 0.28536 0.09460 1.00000
O18 O 0.71464 0.75395 0.40540 1.00000
O19 O 0.75395 0.71464 0.90540 1.00000
O20 O 0.28536 0.24605 0.59460 1.00000
O21 O 0.40569 0.22269 0.09540 1.00000
O22 O 0.77731 0.59431 0.40460 1.00000
O23 O 0.59431 0.77731 0.90460 1.00000
O24 O 0.22269 0.40569 0.59540 1.00000
