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Na(ZnCl3)2

Alexandria ALEX

Alex-ID: agm003500550 · 空间群: C2/c (#15)

基础信息

化学式
Na(ZnCl3)2
Alex-ID
agm003500550
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
494.91
ų
晶胞参数 a
6.5274
Å
晶胞参数 b
8.9184
Å
晶胞参数 c
8.9184
Å
α 角
82.71
°
β 角
78.02
°
γ 角
78.02
°

组成

元素组成(原子分数)
组成信息
化学式
Na(ZnCl3)2
Na
2.00 · 11.1%
Zn
4.00 · 22.2%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1249
eV/atom
形成能
-1.4414
eV/atom
校正后总能量
-48.7431
eV
原始总能量
-48.7431
eV

电子结构

间接带隙
0.0799
eV
直接带隙
0.1658
eV
费米能级态密度
12.1985
总磁矩
2.0597
μB

其他信息

原型 ID

AB2C6_668_spg15

分解产物

NaCl5 Na2ZnCl4 ZnCl2

计算时间

2022-02-28 17:03:51.850245

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: agm003500550).

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 agm003500550
data_agm003500550
_cell_length_a     6.52735
_cell_length_b     8.91843
_cell_length_c     8.91843
_cell_angle_alpha  82.71147
_cell_angle_beta   78.02470
_cell_angle_gamma  78.02470
_cell_volume       494.91454
_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
  Na1 Na 0.25000 0.12123 0.87877 1.00000
  Na2 Na 0.75000 0.87877 0.12123 1.00000
  Zn1 Zn 0.27106 0.61727 0.78470 1.00000
  Zn2 Zn 0.22894 0.21530 0.38273 1.00000
  Zn3 Zn 0.72894 0.38273 0.21530 1.00000
  Zn4 Zn 0.77106 0.78470 0.61727 1.00000
  Cl1 Cl 0.47590 0.71380 0.56265 1.00000
  Cl2 Cl 0.02410 0.43735 0.28620 1.00000
  Cl3 Cl 0.52410 0.28620 0.43735 1.00000
  Cl4 Cl 0.97590 0.56265 0.71380 1.00000
  Cl5 Cl 0.93667 0.86604 0.38282 1.00000
  Cl6 Cl 0.56333 0.61718 0.13396 1.00000
  Cl7 Cl 0.06333 0.13396 0.61718 1.00000
  Cl8 Cl 0.43667 0.38282 0.86604 1.00000
  Cl9 Cl 0.18058 0.79844 0.95478 1.00000
  Cl10 Cl 0.31942 0.04522 0.20156 1.00000
  Cl11 Cl 0.81942 0.20156 0.04522 1.00000
  Cl12 Cl 0.68058 0.95478 0.79844 1.00000
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