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Zn2H7Cl

Alexandria ALEX

Alex-ID: agm006201985 · 空间群: P1 (#1)

基础信息

化学式
Zn2H7Cl
Alex-ID
agm006201985
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
132.65
ų
晶胞参数 a
16.2882
Å
晶胞参数 b
15.7721
Å
晶胞参数 c
10.4384
Å
α 角
164.22
°
β 角
17.29
°
γ 角
169.34
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2H7Cl
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Cl
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0305
eV/atom
形成能
-0.2328
eV/atom
校正后总能量
-28.8165
eV
原始总能量
-28.8165
eV

电子结构

间接带隙
2.6440
eV
直接带隙
3.4498
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1238_spg1

分解产物

Zn(HCl)2 ZnH2 H2

计算时间

2024-02-07 00:58:31

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: agm006201985).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006201985
data_agm006201985
_cell_length_a     16.28818
_cell_length_b     15.77214
_cell_length_c     10.43843
_cell_angle_alpha  164.22148
_cell_angle_beta   17.28554
_cell_angle_gamma  169.34005
_cell_volume       132.64746
_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
  H1 H 0.61168 0.34029 0.37860 1.00000
  H2 H 0.52122 0.81078 0.96343 1.00000
  H3 H 0.64878 0.95855 0.04888 1.00000
  H4 H 0.89294 0.83339 0.95108 1.00000
  H5 H 0.27636 0.76575 0.75095 1.00000
  H6 H 0.48884 0.35579 0.54778 1.00000
  H7 H 0.88683 0.32300 0.45011 1.00000
  Zn1 Zn 0.33264 0.89185 0.69283 1.00000
  Zn2 Zn 0.33837 0.44423 0.23545 1.00000
  Cl1 Cl 0.23473 0.33376 0.44905 1.00000
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