ZnH14C2N10(ClO3)2

Alexandria ALEX

Alex-ID: agm005226932 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

ZnH14C2N10(ClO3)2

Alex-ID

agm005226932

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

731.19

Å³

晶胞参数 a

7.9853

晶胞参数 b

12.9959

晶胞参数 c

8.0456

α 角

90.00

β 角

118.87

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

ZnH14C2N10(ClO3)2

2.00 · 2.9%

28.00 · 40.0%

4.00 · 5.7%

20.00 · 28.6%

4.00 · 5.7%

12.00 · 17.1%

能量与稳定性

凸包上方能量

0.2366

eV/atom

形成能

-0.7095

eV/atom

校正后总能量

-403.3929

原始总能量

-394.9654

电子结构

间接带隙

3.2408

直接带隙

3.2557

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6E10F14_0_spg14

分解产物

H5CNO3 ZnH3CNO3 Zn(NCl)2 H4NCl N2

计算时间

2024-10-04 15:10:03

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: agm005226932).

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 agm005226932
data_agm005226932
_cell_length_a     7.98534
_cell_length_b     12.99593
_cell_length_c     8.04565
_cell_angle_alpha  90.00000
_cell_angle_beta   118.86888
_cell_angle_gamma  90.00000
_cell_volume       731.19018
_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 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.63626 0.83958 0.09838 1.00000
  H2 H 0.63626 0.66042 0.59838 1.00000
  H3 H 0.36374 0.16042 0.90162 1.00000
  H4 H 0.36374 0.33958 0.40162 1.00000
  H5 H 0.73149 0.05248 0.40555 1.00000
  H6 H 0.73149 0.44752 0.90555 1.00000
  H7 H 0.26851 0.94752 0.59445 1.00000
  H8 H 0.26851 0.55248 0.09445 1.00000
  H9 H 0.57047 0.94952 0.29364 1.00000
  H10 H 0.57047 0.55048 0.79364 1.00000
  H11 H 0.42953 0.05048 0.70636 1.00000
  H12 H 0.42953 0.44952 0.20636 1.00000
  H13 H 0.89979 0.81288 0.04220 1.00000
  H14 H 0.89979 0.68712 0.54220 1.00000
  H15 H 0.10021 0.18712 0.95780 1.00000
  H16 H 0.10021 0.31288 0.45780 1.00000
  H17 H 0.71635 0.85866 0.84636 1.00000
  H18 H 0.71635 0.64134 0.34636 1.00000
  H19 H 0.28365 0.14134 0.15364 1.00000
  H20 H 0.28365 0.35866 0.65364 1.00000
  H21 H 0.59291 0.27611 0.34694 1.00000
  H22 H 0.59291 0.22389 0.84694 1.00000
  H23 H 0.40709 0.72389 0.65306 1.00000
  H24 H 0.40709 0.77611 0.15306 1.00000
  H25 H 0.57311 0.19931 0.48904 1.00000
  H26 H 0.57311 0.30069 0.98904 1.00000
  H27 H 0.42689 0.80069 0.51096 1.00000
  H28 H 0.42689 0.69931 0.01096 1.00000
  C1 C 0.77252 0.97887 0.20793 1.00000
  C2 C 0.77252 0.52113 0.70793 1.00000
  C3 C 0.22748 0.02113 0.79207 1.00000
  C4 C 0.22748 0.47887 0.29207 1.00000
  N1 N 0.81612 0.87739 0.98346 1.00000
  N2 N 0.81612 0.62261 0.48346 1.00000
  N3 N 0.18388 0.12261 0.01654 1.00000
  N4 N 0.18388 0.37739 0.51654 1.00000
  N5 N 0.71880 0.89879 0.08659 1.00000
  N6 N 0.71880 0.60121 0.58659 1.00000
  N7 N 0.28120 0.10121 0.91341 1.00000
  N8 N 0.28120 0.39879 0.41341 1.00000
  N9 N 0.68825 0.99164 0.31419 1.00000
  N10 N 0.68825 0.50836 0.81419 1.00000
  N11 N 0.31175 0.00836 0.68581 1.00000
  N12 N 0.31175 0.49164 0.18581 1.00000
  N13 N 0.90918 0.04136 0.20542 1.00000
  N14 N 0.90918 0.45864 0.70542 1.00000
  N15 N 0.09082 0.95864 0.79458 1.00000
  N16 N 0.09082 0.54136 0.29458 1.00000
  N17 N 0.96894 0.12667 0.31505 1.00000
  N18 N 0.96894 0.37333 0.81505 1.00000
  N19 N 0.03106 0.87333 0.68495 1.00000
  N20 N 0.03106 0.62667 0.18495 1.00000
  Cl1 Cl 0.29099 0.89764 0.25962 1.00000
  Cl2 Cl 0.29099 0.60236 0.75962 1.00000
  Cl3 Cl 0.70901 0.10236 0.74038 1.00000
  Cl4 Cl 0.70901 0.39764 0.24038 1.00000
  O1 O 0.08296 0.18253 0.29093 1.00000
  O2 O 0.08296 0.31747 0.79093 1.00000
  O3 O 0.91704 0.81747 0.70907 1.00000
  O4 O 0.91704 0.68253 0.20907 1.00000
  O5 O 0.91700 0.14858 0.43542 1.00000
  O6 O 0.91700 0.35142 0.93542 1.00000
  O7 O 0.08300 0.85142 0.56458 1.00000
  O8 O 0.08300 0.64858 0.06458 1.00000
  O9 O 0.49817 0.24006 0.37207 1.00000
  O10 O 0.49817 0.25994 0.87207 1.00000
  O11 O 0.50183 0.75994 0.62793 1.00000
  O12 O 0.50183 0.74006 0.12793 1.00000

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