Cd4Cu11(GeS4)5

Alexandria ALEX

Alex-ID: agm008817606 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式

Cd4Cu11(GeS4)5

Alex-ID

agm008817606

元素数

位点数

空间群

I-4 (#82)

晶系

tetragonal

体积

798.52

Å³

晶胞参数 a

10.1692

晶胞参数 b

10.1692

晶胞参数 c

10.1692

α 角

105.78

β 角

105.78

γ 角

117.14

组成

元素组成（原子分数）

组成信息

化学式

Cd4Cu11(GeS4)5

4.00 · 10.0%

11.00 · 27.5%

5.00 · 12.5%

20.00 · 50.0%

能量与稳定性

凸包上方能量

0.0031

eV/atom

形成能

-0.7075

eV/atom

校正后总能量

-183.3897

原始总能量

-170.1205

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.6020

总磁矩

0.0001

μB

其他信息

原型 ID

A4B5C11D20_0_spg82

分解产物

Cu5Ge2S7 CdCu2GeS4 CdS

计算时间

2024-12-09 18:32:43

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: agm008817606).

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 agm008817606
data_agm008817606
_cell_length_a     10.16918
_cell_length_b     10.16918
_cell_length_c     10.16918
_cell_angle_alpha  105.77840
_cell_angle_beta   105.77840
_cell_angle_gamma  117.13991
_cell_volume       798.52156
_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
  Cd1 Cd 0.94669 0.84577 0.29613 1.00000
  Cd2 Cd 0.15423 0.45036 0.10092 1.00000
  Cd3 Cd 0.34943 0.05331 0.89908 1.00000
  Cd4 Cd 0.54964 0.65057 0.70387 1.00000
  Cu1 Cu 0.60031 0.80710 0.39787 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.40923 0.20245 0.60213 1.00000
  Cu4 Cu 0.79755 0.39969 0.20678 1.00000
  Cu5 Cu 0.19290 0.59077 0.79322 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Cu7 Cu 0.89482 0.69187 0.59483 1.00000
  Cu8 Cu 0.30813 0.90296 0.20295 1.00000
  Cu9 Cu 0.70001 0.10518 0.79705 1.00000
  Cu10 Cu 0.09704 0.29999 0.40517 1.00000
  Cu11 Cu 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.45624 0.35090 0.30549 1.00000
  Ge2 Ge 0.84925 0.54376 0.89466 1.00000
  Ge3 Ge 0.25000 0.75000 0.50000 1.00000
  Ge4 Ge 0.64910 0.95458 0.10534 1.00000
  Ge5 Ge 0.04542 0.15075 0.69451 1.00000
  S1 S 0.31961 0.24096 0.78703 1.00000
  S2 S 0.52107 0.83851 0.59147 1.00000
  S3 S 0.72229 0.42297 0.40050 1.00000
  S4 S 0.91992 0.03878 0.19106 1.00000
  S5 S 0.12437 0.64049 0.99256 1.00000
  S6 S 0.02247 0.32179 0.59950 1.00000
  S7 S 0.24704 0.92960 0.40853 1.00000
  S8 S 0.45393 0.53258 0.21297 1.00000
  S9 S 0.64793 0.13181 0.00744 1.00000
  S10 S 0.84772 0.72887 0.80894 1.00000
  S11 S 0.07040 0.47893 0.31745 1.00000
  S12 S 0.27113 0.08008 0.11886 1.00000
  S13 S 0.46742 0.68039 0.92135 1.00000
  S14 S 0.67821 0.27771 0.70068 1.00000
  S15 S 0.86819 0.87563 0.51612 1.00000
  S16 S 0.16149 0.75296 0.68255 1.00000
  S17 S 0.35951 0.35207 0.48388 1.00000
  S18 S 0.57703 0.97753 0.29932 1.00000
  S19 S 0.75904 0.54607 0.07865 1.00000
  S20 S 0.96122 0.15228 0.88114 1.00000

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