ZnH14C2(NO)12

Alexandria ALEX

Alex-ID: agm005281174 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ZnH14C2(NO)12

Alex-ID

agm005281174

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

421.57

Å³

晶胞参数 a

7.3170

晶胞参数 b

7.4576

晶胞参数 c

8.8372

α 角

95.97

β 角

95.48

γ 角

117.05

组成

元素组成（原子分数）

组成信息

化学式

ZnH14C2(NO)12

1.00 · 2.4%

14.00 · 34.1%

2.00 · 4.9%

12.00 · 29.3%

能量与稳定性

凸包上方能量

0.3091

eV/atom

形成能

-0.7504

eV/atom

校正后总能量

-250.7765

原始总能量

-242.3490

电子结构

间接带隙

2.9511

直接带隙

2.9716

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12D12E14_0_spg2

分解产物

ZnCO3 H2O CO2 N2

计算时间

2023-06-10 06:50:52.892546

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: agm005281174).

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 agm005281174
data_agm005281174
_cell_length_a     7.31703
_cell_length_b     7.45760
_cell_length_c     8.83725
_cell_angle_alpha  95.96515
_cell_angle_beta   95.47619
_cell_angle_gamma  117.05035
_cell_volume       421.56970
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.10941 0.39782 0.86265 1.00000
  H2 H 0.89059 0.60218 0.13735 1.00000
  H3 H 0.27558 0.62738 0.83177 1.00000
  H4 H 0.72442 0.37262 0.16823 1.00000
  H5 H 0.15122 0.38426 0.59465 1.00000
  H6 H 0.84878 0.61574 0.40535 1.00000
  H7 H 0.47515 0.17147 0.50348 1.00000
  H8 H 0.52485 0.82853 0.49652 1.00000
  H9 H 0.25166 0.19407 0.43256 1.00000
  H10 H 0.74834 0.80593 0.56744 1.00000
  H11 H 0.27144 0.07183 0.96611 1.00000
  H12 H 0.72856 0.92817 0.03389 1.00000
  H13 H 0.21016 0.15358 0.11732 1.00000
  H14 H 0.78984 0.84642 0.88268 1.00000
  C1 C 0.39203 0.32314 0.65893 1.00000
  C2 C 0.60797 0.67686 0.34107 1.00000
  N1 N 0.25468 0.48097 0.83403 1.00000
  N2 N 0.74532 0.51903 0.16597 1.00000
  N3 N 0.25708 0.39513 0.68516 1.00000
  N4 N 0.74292 0.60487 0.31484 1.00000
  N5 N 0.37571 0.23042 0.51796 1.00000
  N6 N 0.62429 0.76958 0.48204 1.00000
  N7 N 0.53862 0.36000 0.78301 1.00000
  N8 N 0.46138 0.64000 0.21699 1.00000
  N9 N 0.67817 0.28831 0.77172 1.00000
  N10 N 0.32183 0.71169 0.22828 1.00000
  N11 N 0.06597 0.80808 0.72055 1.00000
  N12 N 0.93403 0.19192 0.27945 1.00000
  O1 O 0.81105 0.33951 0.88985 1.00000
  O2 O 0.18895 0.66049 0.11015 1.00000
  O3 O 0.67641 0.17956 0.65274 1.00000
  O4 O 0.32359 0.82044 0.34726 1.00000
  O5 O 0.31440 0.19174 0.04773 1.00000
  O6 O 0.68560 0.80826 0.95227 1.00000
  O7 O 0.22957 0.87004 0.81861 1.00000
  O8 O 0.77043 0.12996 0.18139 1.00000
  O9 O 0.95338 0.89807 0.73138 1.00000
  O10 O 0.04662 0.10193 0.26862 1.00000
  O11 O 0.01533 0.66044 0.61418 1.00000
  O12 O 0.98467 0.33956 0.38582 1.00000

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