ZnCdCu4(SiS4)2

Alexandria ALEX

Alex-ID: agm010346060 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

ZnCdCu4(SiS4)2

Alex-ID

agm010346060

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

303.46

Å³

晶胞参数 a

7.5181

晶胞参数 b

6.2223

晶胞参数 c

6.4871

α 角

89.94

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

ZnCdCu4(SiS4)2

1.00 · 6.3%

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0048

eV/atom

形成能

-0.8452

eV/atom

校正后总能量

-76.2310

原始总能量

-70.9233

电子结构

间接带隙

1.1050

直接带隙

1.1050

费米能级态密度

-0.0023

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4E8_30_spg6

分解产物

ZnCu2SiS4 CdCu2SiS4

计算时间

2024-08-25 00:10:03.573099

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: agm010346060).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010346060
data_agm010346060
_cell_length_a     7.51806
_cell_length_b     6.22229
_cell_length_c     6.48712
_cell_angle_alpha  89.94278
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.46473
_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 0.00000 0.69120 0.65037 1.00000
  Cd1 Cd 0.50000 0.19886 0.35160 1.00000
  Cu1 Cu 0.75473 0.69767 0.17070 1.00000
  Cu2 Cu 0.24527 0.69767 0.17070 1.00000
  Cu3 Cu 0.75908 0.20434 0.82261 1.00000
  Cu4 Cu 0.24092 0.20434 0.82261 1.00000
  Si1 Si 0.50000 0.69683 0.67757 1.00000
  Si2 Si 0.00000 0.18817 0.32566 1.00000
  S1 S 0.73631 0.57189 0.83246 1.00000
  S2 S 0.26369 0.57189 0.83246 1.00000
  S3 S 0.77553 0.06796 0.15722 1.00000
  S4 S 0.22447 0.06796 0.15722 1.00000
  S5 S 0.50000 0.04056 0.71293 1.00000
  S6 S 0.00000 0.53775 0.31919 1.00000
  S7 S 0.50000 0.60852 0.35621 1.00000
  S8 S 0.00000 0.07440 0.64057 1.00000

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