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ZnSeS

Alexandria ALEX

Alex-ID: agm005689304 · 空间群: C2/m (#12)

基础信息

化学式
ZnSeS
Alex-ID
agm005689304
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
151.03
ų
晶胞参数 a
4.0795
Å
晶胞参数 b
4.0795
Å
晶胞参数 c
11.2344
Å
α 角
71.07
°
β 角
71.07
°
γ 角
60.66
°

组成

元素组成(原子分数)
组成信息
化学式
ZnSeS
Zn
2.00 · 33.3%
Se
2.00 · 33.3%
S
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2960
eV/atom
形成能
-0.4621
eV/atom
校正后总能量
-20.5654
eV
原始总能量
-19.2384
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
2.0565
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_3959_spg2

分解产物

Se ZnS

计算时间

2023-06-18 12:49:43.100764

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: agm005689304).

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 agm005689304
data_agm005689304
_cell_length_a     4.07950
_cell_length_b     4.07950
_cell_length_c     11.23437
_cell_angle_alpha  71.07124
_cell_angle_beta   71.07126
_cell_angle_gamma  60.65712
_cell_volume       151.03085
_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 0.60777 0.60777 0.22029 1.00000
  Zn2 Zn 0.39223 0.39223 0.77971 1.00000
  Se1 Se 0.02132 0.02132 0.84177 1.00000
  Se2 Se 0.97868 0.97868 0.15823 1.00000
  S1 S 0.59627 0.59627 0.54364 1.00000
  S2 S 0.40373 0.40373 0.45636 1.00000
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