Cs2Cd(AuS)4

Alexandria ALEX

Alex-ID: agm020058686 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Cs2Cd(AuS)4

Alex-ID

agm020058686

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

638.90

Å³

晶胞参数 a

10.2901

晶胞参数 b

10.2901

晶胞参数 c

10.2901

α 角

139.24

β 角

111.90

γ 角

82.50

组成

元素组成（原子分数）

组成信息

化学式

Cs2Cd(AuS)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

0.0135

eV/atom

形成能

-0.8384

eV/atom

校正后总能量

-82.9555

原始总能量

-77.6479

电子结构

间接带隙

2.1321

直接带隙

2.1561

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

Cs4Au6S5 CsAu3S2 CdS

计算时间

2024-11-09 02:57:37.557947

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: agm020058686).

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 agm020058686
data_agm020058686
_cell_length_a     10.29012
_cell_length_b     10.29012
_cell_length_c     10.29012
_cell_angle_alpha  139.23954
_cell_angle_beta   111.90453
_cell_angle_gamma  82.50111
_cell_volume       638.89590
_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 0.34987 0.67638 0.02624 1.00000
  Cs2 Cs 0.15013 0.17638 0.32651 1.00000
  Cs3 Cs 0.84987 0.82362 0.67349 1.00000
  Cs4 Cs 0.65013 0.32362 0.97376 1.00000
  Cd1 Cd 0.75000 0.75000 0.00000 1.00000
  Cd2 Cd 0.25000 0.25000 0.00000 1.00000
  Au1 Au 0.34980 0.84980 0.50000 1.00000
  Au2 Au 0.65020 0.15020 0.50000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.84980 0.34980 0.50000 1.00000
  Au5 Au 0.15020 0.65020 0.50000 1.00000
  Au6 Au 0.50000 0.50000 0.50000 1.00000
  Au7 Au 0.50000 0.00000 0.00000 1.00000
  Au8 Au 0.00000 0.50000 0.00000 1.00000
  S1 S 0.46702 0.58224 0.33305 1.00000
  S2 S 0.74919 0.08224 0.11522 1.00000
  S3 S 0.75081 0.86603 0.33305 1.00000
  S4 S 0.53298 0.41776 0.66695 1.00000
  S5 S 0.25081 0.91776 0.88478 1.00000
  S6 S 0.96702 0.63397 0.88478 1.00000
  S7 S 0.03298 0.36603 0.11522 1.00000
  S8 S 0.24919 0.13397 0.66695 1.00000

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