ZnCu15H24(ClO3)8

Alexandria ALEX

Alex-ID: agm003280488 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ZnCu15H24(ClO3)8

Alex-ID

agm003280488

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

780.24

Å³

晶胞参数 a

9.2599

晶胞参数 b

9.3020

晶胞参数 c

9.3062

α 角

96.95

β 角

97.24

γ 角

97.70

组成

元素组成（原子分数）

组成信息

化学式

ZnCu15H24(ClO3)8

1.00 · 1.4%

15.00 · 20.8%

24.00 · 33.3%

8.00 · 11.1%

24.00 · 33.3%

能量与稳定性

凸包上方能量

0.0394

eV/atom

形成能

-1.1297

eV/atom

校正后总能量

-351.7999

原始总能量

-334.9449

电子结构

间接带隙

0.1426

直接带隙

0.1532

费米能级态密度

7.8589

总磁矩

3.0257

μB

其他信息

原型 ID

AB8C15D24E24_1_spg2

分解产物

CuO CuCl2 ZnCl2 H2O

计算时间

2022-05-08 04:40:39.141552

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: agm003280488).

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 agm003280488
data_agm003280488
_cell_length_a     9.25992
_cell_length_b     9.30199
_cell_length_c     9.30617
_cell_angle_alpha  96.94688
_cell_angle_beta   97.24292
_cell_angle_gamma  97.69989
_cell_volume       780.24232
_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 0.50000 0.00000 1.00000
  Cu1 Cu 0.75044 0.99103 0.25754 1.00000
  Cu2 Cu 0.99449 0.25548 0.74773 1.00000
  Cu3 Cu 0.25097 0.75788 0.99924 1.00000
  Cu4 Cu 0.24956 0.00897 0.74246 1.00000
  Cu5 Cu 0.00551 0.74452 0.25227 1.00000
  Cu6 Cu 0.74903 0.24212 0.00076 1.00000
  Cu7 Cu 0.50000 0.50000 0.50000 1.00000
  Cu8 Cu 0.50000 0.00000 0.00000 1.00000
  Cu9 Cu 0.00000 0.00000 0.50000 1.00000
  Cu10 Cu 0.50697 0.24852 0.25296 1.00000
  Cu11 Cu 0.25023 0.25917 0.49894 1.00000
  Cu12 Cu 0.25358 0.49603 0.24123 1.00000
  Cu13 Cu 0.49303 0.75148 0.74704 1.00000
  Cu14 Cu 0.74977 0.74083 0.50106 1.00000
  Cu15 Cu 0.74642 0.50397 0.75877 1.00000
  H1 H 0.47299 0.76811 0.47592 1.00000
  H2 H 0.76610 0.46839 0.48152 1.00000
  H3 H 0.48128 0.48756 0.79668 1.00000
  H4 H 0.52701 0.23189 0.52408 1.00000
  H5 H 0.23390 0.53161 0.51848 1.00000
  H6 H 0.51872 0.51244 0.20332 1.00000
  H7 H 0.48549 0.98391 0.29850 1.00000
  H8 H 0.98545 0.30096 0.48561 1.00000
  H9 H 0.28227 0.48404 0.97409 1.00000
  H10 H 0.51451 0.01609 0.70150 1.00000
  H11 H 0.01455 0.69904 0.51439 1.00000
  H12 H 0.71773 0.51596 0.02591 1.00000
  H13 H 0.77039 0.96803 0.98252 1.00000
  H14 H 0.97248 0.98137 0.76617 1.00000
  H15 H 0.97873 0.78202 0.98009 1.00000
  H16 H 0.22961 0.03197 0.01748 1.00000
  H17 H 0.02752 0.01863 0.23383 1.00000
  H18 H 0.02127 0.21798 0.01991 1.00000
  H19 H 0.47360 0.26377 0.97785 1.00000
  H20 H 0.26659 0.98343 0.46768 1.00000
  H21 H 0.98136 0.47476 0.27686 1.00000
  H22 H 0.52640 0.73623 0.02215 1.00000
  H23 H 0.73341 0.01657 0.53232 1.00000
  H24 H 0.01864 0.52524 0.72314 1.00000
  Cl1 Cl 0.81895 0.32515 0.32027 1.00000
  Cl2 Cl 0.32486 0.31449 0.82483 1.00000
  Cl3 Cl 0.31736 0.82203 0.32341 1.00000
  Cl4 Cl 0.18105 0.67485 0.67973 1.00000
  Cl5 Cl 0.67514 0.68551 0.17517 1.00000
  Cl6 Cl 0.68264 0.17797 0.67659 1.00000
  Cl7 Cl 0.82410 0.82451 0.81862 1.00000
  Cl8 Cl 0.17590 0.17549 0.18138 1.00000
  O1 O 0.72790 0.03607 0.05133 1.00000
  O2 O 0.04040 0.04994 0.72095 1.00000
  O3 O 0.04593 0.73481 0.04521 1.00000
  O4 O 0.27210 0.96393 0.94867 1.00000
  O5 O 0.95960 0.95006 0.27905 1.00000
  O6 O 0.95407 0.26519 0.95479 1.00000
  O7 O 0.54199 0.21759 0.04422 1.00000
  O8 O 0.21985 0.05041 0.53396 1.00000
  O9 O 0.05011 0.54084 0.23061 1.00000
  O10 O 0.45801 0.78241 0.95578 1.00000
  O11 O 0.78015 0.94959 0.46604 1.00000
  O12 O 0.94989 0.45916 0.76939 1.00000
  O13 O 0.54151 0.72350 0.54330 1.00000
  O14 O 0.71890 0.53549 0.54732 1.00000
  O15 O 0.55018 0.55778 0.75626 1.00000
  O16 O 0.45849 0.27650 0.45670 1.00000
  O17 O 0.28110 0.46451 0.45268 1.00000
  O18 O 0.44982 0.44222 0.24374 1.00000
  O19 O 0.55813 0.05239 0.26050 1.00000
  O20 O 0.05613 0.26388 0.55595 1.00000
  O21 O 0.23723 0.55061 0.04130 1.00000
  O22 O 0.44187 0.94761 0.73950 1.00000
  O23 O 0.94387 0.73612 0.44405 1.00000
  O24 O 0.76277 0.44939 0.95870 1.00000

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