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ZnCl3

Alexandria ALEX

Alex-ID: agm005288596 · 空间群: P6_3/m (#176)

基础信息

化学式
ZnCl3
Alex-ID
agm005288596
元素数
2
位点数
8
空间群
P6_3/m (#176)
晶系
hexagonal
体积
267.40
ų
晶胞参数 a
10.1929
Å
晶胞参数 b
10.1929
Å
晶胞参数 c
2.9719
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZnCl3
Zn
2.00 · 25.0%
Cl
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.3197
eV/atom
形成能
-0.9687
eV/atom
校正后总能量
-17.8289
eV
原始总能量
-17.8289
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.2590
总磁矩
0.8370
μB

其他信息

原型 ID

AB3_34_spg176

分解产物

ZnCl4 ZnCl2

计算时间

2023-04-21 00:33:39.631148

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: agm005288596).

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 agm005288596
data_agm005288596
_cell_length_a     10.19292
_cell_length_b     10.19292
_cell_length_c     2.97189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       267.39961
_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 0.66667 0.33333 0.75000 1.00000
  Zn2 Zn 0.33333 0.66667 0.25000 1.00000
  Cl1 Cl 0.54705 0.72112 0.75000 1.00000
  Cl2 Cl 0.82594 0.54705 0.25000 1.00000
  Cl3 Cl 0.45295 0.27888 0.25000 1.00000
  Cl4 Cl 0.17406 0.45295 0.75000 1.00000
  Cl5 Cl 0.27888 0.82594 0.75000 1.00000
  Cl6 Cl 0.72112 0.17406 0.25000 1.00000
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