ZnH12(IO3)2

Alexandria ALEX

Alex-ID: agm006702298 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

ZnH12(IO3)2

Alex-ID

agm006702298

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

276.78

Å³

晶胞参数 a

6.4170

晶胞参数 b

6.4170

晶胞参数 c

7.0518

α 角

84.13

β 角

95.87

γ 角

106.04

组成

元素组成（原子分数）

组成信息

化学式

ZnH12(IO3)2

1.00 · 4.8%

12.00 · 57.1%

2.00 · 9.5%

6.00 · 28.6%

能量与稳定性

凸包上方能量

0.0668

eV/atom

形成能

-1.2032

eV/atom

校正后总能量

-98.2712

原始总能量

-94.0574

电子结构

间接带隙

3.3183

直接带隙

3.3311

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6D12_7_spg12

分解产物

H2O ZnI2

计算时间

2025-02-04 19:25:29

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: agm006702298).

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 agm006702298
data_agm006702298
_cell_length_a     6.41705
_cell_length_b     6.41705
_cell_length_c     7.05182
_cell_angle_alpha  84.13120
_cell_angle_beta   95.86880
_cell_angle_gamma  106.04485
_cell_volume       276.77642
_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 0.73403 0.26597 0.26182 1.00000
  H2 H 0.26597 0.73403 0.73818 1.00000
  H3 H 0.79456 0.75270 0.25213 1.00000
  H4 H 0.75270 0.79456 0.74787 1.00000
  H5 H 0.20544 0.24730 0.74787 1.00000
  H6 H 0.24730 0.20544 0.25213 1.00000
  H7 H 0.55924 0.78598 0.27195 1.00000
  H8 H 0.78598 0.55924 0.72805 1.00000
  H9 H 0.44076 0.21402 0.72805 1.00000
  H10 H 0.21402 0.44076 0.27195 1.00000
  H11 H 0.77348 0.22652 0.05043 1.00000
  H12 H 0.22652 0.77348 0.94957 1.00000
  I1 I 0.80990 0.19010 0.61775 1.00000
  I2 I 0.19010 0.80990 0.38225 1.00000
  O1 O 0.69933 0.30067 0.12444 1.00000
  O2 O 0.30067 0.69933 0.87556 1.00000
  O3 O 0.65151 0.75016 0.18352 1.00000
  O4 O 0.75016 0.65151 0.81648 1.00000
  O5 O 0.34849 0.24984 0.81648 1.00000
  O6 O 0.24984 0.34849 0.18352 1.00000

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