Cs2Cd(AgS)4

Alexandria ALEX

Alex-ID: agm020184828 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Cs2Cd(AgS)4

Alex-ID

agm020184828

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

645.07

Å³

晶胞参数 a

10.3303

晶胞参数 b

10.3303

晶胞参数 c

10.3303

α 角

138.85

β 角

113.44

γ 角

81.33

组成

元素组成（原子分数）

组成信息

化学式

Cs2Cd(AgS)4

4.00 · 18.2%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0254

eV/atom

形成能

-0.7811

eV/atom

校正后总能量

-78.2877

原始总能量

-72.9800

电子结构

间接带隙

2.0600

直接带隙

2.0855

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4_19_spg72

分解产物

CsCdAgS2 CsAg3S2

计算时间

2024-09-25 05:23:03.323087

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: agm020184828).

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 agm020184828
data_agm020184828
_cell_length_a     10.33027
_cell_length_b     10.33027
_cell_length_c     10.33027
_cell_angle_alpha  138.84598
_cell_angle_beta   113.44191
_cell_angle_gamma  81.32889
_cell_volume       645.06771
_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 0.84840 0.33340 0.18181 1.00000
  Cs2 Cs 0.65160 0.83340 0.48500 1.00000
  Cs3 Cs 0.34840 0.16660 0.51500 1.00000
  Cs4 Cs 0.15160 0.66660 0.81819 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.15637 0.15637 0.00000 1.00000
  Ag2 Ag 0.84363 0.84363 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.65637 0.65637 0.00000 1.00000
  Ag5 Ag 0.34363 0.34363 0.00000 1.00000
  Ag6 Ag 0.50000 0.50000 0.50000 1.00000
  Ag7 Ag 0.50000 0.00000 0.00000 1.00000
  Ag8 Ag 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24660 0.42279 0.38956 1.00000
  S2 S 0.53322 0.92279 0.17619 1.00000
  S3 S 0.96678 0.14296 0.38956 1.00000
  S4 S 0.75340 0.57721 0.61044 1.00000
  S5 S 0.46678 0.07721 0.82381 1.00000
  S6 S 0.74660 0.35704 0.82381 1.00000
  S7 S 0.25340 0.64296 0.17619 1.00000
  S8 S 0.03322 0.85704 0.61044 1.00000

获取直接链接