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Zn2Si3

Alexandria ALEX

Alex-ID: agm005507964 · 空间群: Fdd2 (#43)

基础信息

化学式
Zn2Si3
Alex-ID
agm005507964
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
182.37
ų
晶胞参数 a
11.1264
Å
晶胞参数 b
10.7503
Å
晶胞参数 c
4.3853
Å
α 角
83.30
°
β 角
73.66
°
γ 角
23.04
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2Si3
Zn
4.00 · 40.0%
Si
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2420
eV/atom
形成能
0.2420
eV/atom
校正后总能量
-35.2307
eV
原始总能量
-35.2307
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2045
eV
费米能级态密度
1.4029
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_627_spg43

分解产物

Si Zn

计算时间

2023-03-20 13:06:18.769324

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: agm005507964).

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 agm005507964
data_agm005507964
_cell_length_a     11.12641
_cell_length_b     10.75034
_cell_length_c     4.38535
_cell_angle_alpha  83.29787
_cell_angle_beta   73.65767
_cell_angle_gamma  23.04446
_cell_volume       182.36678
_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 0.46747 0.43239 0.94460 1.00000
  Zn2 Zn 0.15553 0.94460 0.43239 1.00000
  Zn3 Zn 0.81761 0.78253 0.09447 1.00000
  Zn4 Zn 0.30540 0.09447 0.78253 1.00000
  Si1 Si 0.64672 0.15809 0.43397 1.00000
  Si2 Si 0.76122 0.43397 0.15809 1.00000
  Si3 Si 0.09191 0.60328 0.48878 1.00000
  Si4 Si 0.81603 0.48878 0.60328 1.00000
  Si5 Si 0.96906 0.03094 0.03094 1.00000
  Si6 Si 0.21906 0.28094 0.28094 1.00000
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