Cs2Ag4Sn5

Alexandria ALEX

Alex-ID: agm003364483 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cs2Ag4Sn5

Alex-ID

agm003364483

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

345.40

Å³

晶胞参数 a

6.4262

晶胞参数 b

8.0111

晶胞参数 c

8.1252

α 角

71.34

β 角

66.71

γ 角

66.35

组成

元素组成（原子分数）

组成信息

化学式

Cs2Ag4Sn5

2.00 · 18.2%

4.00 · 36.4%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.1823

eV/atom

形成能

0.0171

eV/atom

校正后总能量

-32.9439

原始总能量

-32.9439

电子结构

间接带隙

0.0000

直接带隙

0.0231

费米能级态密度

6.6695

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_22_spg12

分解产物

Cs3AgSn4 Cs4Sn23 Ag

计算时间

2022-02-04 22:33:50.683590

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: agm003364483).

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

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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 agm003364483
data_agm003364483
_cell_length_a     6.42618
_cell_length_b     8.01110
_cell_length_c     8.12517
_cell_angle_alpha  71.33757
_cell_angle_beta   66.70603
_cell_angle_gamma  66.35428
_cell_volume       345.40372
_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 0.27617 0.80009 0.64756 1.00000
  Cs2 Cs 0.72383 0.19991 0.35244 1.00000
  Ag1 Ag 0.38350 0.06503 0.16798 1.00000
  Ag2 Ag 0.61650 0.93497 0.83202 1.00000
  Ag3 Ag 0.75467 0.54814 0.94252 1.00000
  Ag4 Ag 0.24533 0.45186 0.05748 1.00000
  Sn1 Sn 0.20254 0.26021 0.82406 1.00000
  Sn2 Sn 0.79746 0.73979 0.17594 1.00000
  Sn3 Sn 0.00000 0.50000 0.50000 1.00000
  Sn4 Sn 0.71319 0.26021 0.82406 1.00000
  Sn5 Sn 0.28681 0.73979 0.17594 1.00000

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