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ZnS5

Alexandria ALEX

Alex-ID: agm005545971 · 空间群: P-1 (#2)

基础信息

化学式
ZnS5
Alex-ID
agm005545971
元素数
2
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
328.52
ų
晶胞参数 a
8.5101
Å
晶胞参数 b
4.0822
Å
晶胞参数 c
15.9397
Å
α 角
72.22
°
β 角
134.02
°
γ 角
123.66
°

组成

元素组成(原子分数)
组成信息
化学式
ZnS5
Zn
2.00 · 16.7%
S
10.00 · 83.3%

能量与稳定性

凸包上方能量
0.1556
eV/atom
形成能
-0.5865
eV/atom
校正后总能量
-50.8686
eV
原始总能量
-44.2340
eV

电子结构

间接带隙
0.0274
eV
直接带隙
0.0419
eV
费米能级态密度
4.6880
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_731_spg2

分解产物

ZnS18 ZnS

计算时间

2023-05-29 09:35:53.465488

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: agm005545971).

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 agm005545971
data_agm005545971
_cell_length_a     8.51014
_cell_length_b     4.08224
_cell_length_c     15.93974
_cell_angle_alpha  72.21965
_cell_angle_beta   134.01700
_cell_angle_gamma  123.65615
_cell_volume       328.51811
_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 0.65696 0.57615 0.25624 1.00000
  Zn2 Zn 0.34304 0.42385 0.74376 1.00000
  S1 S 0.76038 0.27358 0.20657 1.00000
  S2 S 0.23962 0.72642 0.79343 1.00000
  S3 S 0.71597 0.81401 0.78419 1.00000
  S4 S 0.12274 0.41971 0.36712 1.00000
  S5 S 0.28403 0.18599 0.21581 1.00000
  S6 S 0.87726 0.58029 0.63288 1.00000
  S7 S 0.91272 0.15557 0.93040 1.00000
  S8 S 0.06911 0.95007 0.45389 1.00000
  S9 S 0.08728 0.84443 0.06960 1.00000
  S10 S 0.93089 0.04993 0.54611 1.00000
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