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Cu2SiHgS4

Alexandria ALEX

Alex-ID: agm005239297 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
Cu2SiHgS4
Alex-ID
agm005239297
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
315.72
ų
晶胞参数 a
6.3135
Å
晶胞参数 b
6.5089
Å
晶胞参数 c
7.6827
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cu2SiHgS4
Cu
4.00 · 25.0%
Si
2.00 · 12.5%
Hg
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0087
eV/atom
形成能
-0.6966
eV/atom
校正后总能量
-72.3733
eV
原始总能量
-67.0656
eV

电子结构

间接带隙
0.4130
eV
直接带隙
0.4130
eV
费米能级态密度
-0.0983
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_663_spg31

分解产物

Cu3SiS4 SiS2 Hg HgS

计算时间

2023-05-07 10:49:10.581247

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: agm005239297).

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 agm005239297
data_agm005239297
_cell_length_a     6.31355
_cell_length_b     6.50890
_cell_length_c     7.68271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.71540
_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
  Cu1 Cu 0.50663 0.32565 0.25093 1.00000
  Cu2 Cu 0.50663 0.32565 0.74907 1.00000
  Cu3 Cu 0.00663 0.67435 0.24907 1.00000
  Cu4 Cu 0.00663 0.67435 0.75093 1.00000
  Si1 Si 0.50105 0.81829 0.50000 1.00000
  Si2 Si 0.00105 0.18171 0.00000 1.00000
  Hg1 Hg 0.01087 0.15062 0.50000 1.00000
  Hg2 Hg 0.51087 0.84938 0.00000 1.00000
  S1 S 0.84216 0.78672 0.50000 1.00000
  S2 S 0.34216 0.21328 0.00000 1.00000
  S3 S 0.41842 0.14186 0.50000 1.00000
  S4 S 0.91842 0.85814 0.00000 1.00000
  S5 S 0.87112 0.34157 0.22224 1.00000
  S6 S 0.87112 0.34157 0.77776 1.00000
  S7 S 0.37112 0.65843 0.27776 1.00000
  S8 S 0.37112 0.65843 0.72224 1.00000
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