Sr3(Li3Cd)2

Alexandria ALEX

Alex-ID: agm005609534 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式

Sr3(Li3Cd)2

Alex-ID

agm005609534

元素数

位点数

空间群

Im-3m (#229)

晶系

cubic

体积

618.89

Å³

晶胞参数 a

9.2985

晶胞参数 b

9.2985

晶胞参数 c

9.2985

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Sr3(Li3Cd)2

6.00 · 27.3%

12.00 · 54.5%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.0026

eV/atom

形成能

-0.1265

eV/atom

校正后总能量

-39.5796

原始总能量

-39.5796

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.7314

总磁矩

0.1599

μB

其他信息

原型 ID

A2B3C6_6_spg229

分解产物

Li7Cd Sr2Cd Sr

计算时间

2023-06-12 15:44:09.260281

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: agm005609534).

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 agm005609534
data_agm005609534
_cell_length_a     9.29848
_cell_length_b     9.29848
_cell_length_c     9.29848
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       618.89036
_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
  Sr1 Sr 0.72591 0.00000 0.72591 1.00000
  Sr2 Sr 0.27409 0.00000 0.27409 1.00000
  Sr3 Sr 1.00000 0.27409 0.27409 1.00000
  Sr4 Sr 0.00000 0.72591 0.72591 1.00000
  Sr5 Sr 0.27409 0.27409 0.00000 1.00000
  Sr6 Sr 0.72591 0.72591 1.00000 1.00000
  Li1 Li 0.66810 0.33620 0.66810 1.00000
  Li2 Li 0.66810 0.00000 0.33190 1.00000
  Li3 Li 0.33190 0.00000 0.66810 1.00000
  Li4 Li 0.33190 0.66380 0.33190 1.00000
  Li5 Li 1.00000 0.66810 0.33190 1.00000
  Li6 Li 0.66380 0.33190 0.33190 1.00000
  Li7 Li 0.33620 0.66810 0.66810 1.00000
  Li8 Li 0.00000 0.33190 0.66810 1.00000
  Li9 Li 0.33190 0.66810 1.00000 1.00000
  Li10 Li 0.66810 0.66810 0.33620 1.00000
  Li11 Li 0.33190 0.33190 0.66380 1.00000
  Li12 Li 0.66810 0.33190 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.50000 0.50000 0.50000 1.00000

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