ZnCu4Ge2S7

Alexandria ALEX

Alex-ID: agm020151002 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

ZnCu4Ge2S7

Alex-ID

agm020151002

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

531.13

Å³

晶胞参数 a

8.9981

晶胞参数 b

8.9981

晶胞参数 c

9.7587

α 角

87.48

β 角

92.52

γ 角

137.70

组成

元素组成（原子分数）

组成信息

化学式

ZnCu4Ge2S7

2.00 · 7.1%

8.00 · 28.6%

4.00 · 14.3%

14.00 · 50.0%

能量与稳定性

凸包上方能量

0.0103

eV/atom

形成能

-0.7059

eV/atom

校正后总能量

-131.8539

原始总能量

-122.5654

电子结构

间接带隙

0.4084

直接带隙

0.4084

费米能级态密度

-0.0684

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D7_12_spg9

分解产物

ZnCu2GeS4 Cu5Ge2S7 GeS

计算时间

2024-12-20 16:26:16

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: agm020151002).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020151002
data_agm020151002
_cell_length_a     8.99814
_cell_length_b     8.99814
_cell_length_c     9.75874
_cell_angle_alpha  87.48435
_cell_angle_beta   92.51565
_cell_angle_gamma  137.70429
_cell_volume       531.13478
_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 0.32196 0.02202 0.70160 1.00000
  Zn2 Zn 0.97798 0.67804 0.20160 1.00000
  Cu1 Cu 0.17387 0.16550 0.99142 1.00000
  Cu2 Cu 0.83450 0.82613 0.49142 1.00000
  Cu3 Cu 0.27215 0.40235 0.62661 1.00000
  Cu4 Cu 0.59765 0.72785 0.12661 1.00000
  Cu5 Cu 0.11764 0.53437 0.90817 1.00000
  Cu6 Cu 0.46563 0.88236 0.40817 1.00000
  Cu7 Cu 0.87652 0.43057 0.55521 1.00000
  Cu8 Cu 0.56943 0.12348 0.05521 1.00000
  Ge1 Ge 0.74401 0.59028 0.83485 1.00000
  Ge2 Ge 0.40972 0.25599 0.33485 1.00000
  Ge3 Ge 0.69477 0.97285 0.75851 1.00000
  Ge4 Ge 0.02715 0.30523 0.25851 1.00000
  S1 S 0.13450 0.19595 0.42845 1.00000
  S2 S 0.80405 0.86550 0.92845 1.00000
  S3 S 0.99104 0.33362 0.71225 1.00000
  S4 S 0.66638 0.00896 0.21225 1.00000
  S5 S 0.42699 0.90775 0.86131 1.00000
  S6 S 0.09225 0.57301 0.36131 1.00000
  S7 S 0.85396 0.49161 0.99277 1.00000
  S8 S 0.50839 0.14604 0.49277 1.00000
  S9 S 0.94326 0.71547 0.64168 1.00000
  S10 S 0.28453 0.05674 0.14168 1.00000
  S11 S 0.70118 0.62410 0.29062 1.00000
  S12 S 0.37590 0.29882 0.79062 1.00000
  S13 S 0.56042 0.76982 0.56983 1.00000
  S14 S 0.23018 0.43958 0.06983 1.00000

获取直接链接