CsCd4Ga5S12

Alexandria ALEX

Alex-ID: agm021120187 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CsCd4Ga5S12

Alex-ID

agm021120187

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

549.29

Å³

晶胞参数 a

8.6571

晶胞参数 b

8.7171

晶胞参数 c

8.9421

α 角

108.62

β 角

106.52

γ 角

108.23

组成

元素组成（原子分数）

组成信息

化学式

CsCd4Ga5S12

1.00 · 4.5%

4.00 · 18.2%

5.00 · 22.7%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0029

eV/atom

形成能

-1.1131

eV/atom

校正后总能量

-93.7143

原始总能量

-85.7528

电子结构

间接带隙

1.9291

直接带隙

1.9291

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5D12_27_spg1

分解产物

Cd(GaS2)2 CsGa3S5 CdS

计算时间

2025-01-16 06:20:09

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: agm021120187).

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 agm021120187
data_agm021120187
_cell_length_a     8.65715
_cell_length_b     8.71709
_cell_length_c     8.94212
_cell_angle_alpha  108.61878
_cell_angle_beta   106.52172
_cell_angle_gamma  108.22654
_cell_volume       549.29156
_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
  Cs1 Cs 0.99701 0.99913 0.99201 1.00000
  Cd1 Cd 0.48861 0.33359 0.93442 1.00000
  Cd2 Cd 0.62808 0.71075 0.40463 1.00000
  Cd3 Cd 0.40703 0.64604 0.71999 1.00000
  Cd4 Cd 0.71686 0.40426 0.63681 1.00000
  Ga1 Ga 0.18909 0.55302 0.02799 1.00000
  Ga2 Ga 0.02397 0.18626 0.55293 1.00000
  Ga3 Ga 0.56214 0.02372 0.19552 1.00000
  Ga4 Ga 0.93664 0.47149 0.33318 1.00000
  Ga5 Ga 0.31880 0.92938 0.46830 1.00000
  S1 S 0.87396 0.63107 0.54144 1.00000
  S2 S 0.54001 0.88556 0.62868 1.00000
  S3 S 0.65150 0.57849 0.87095 1.00000
  S4 S 0.35734 0.43576 0.14778 1.00000
  S5 S 0.14382 0.37396 0.44274 1.00000
  S6 S 0.43457 0.13607 0.36945 1.00000
  S7 S 0.07037 0.67104 0.22466 1.00000
  S8 S 0.21006 0.06514 0.65606 1.00000
  S9 S 0.69700 0.21747 0.09158 1.00000
  S10 S 0.78053 0.94251 0.30667 1.00000
  S11 S 0.30540 0.78319 0.95694 1.00000
  S12 S 0.94842 0.30330 0.77844 1.00000

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