Sr8CdGa2

Alexandria ALEX

Alex-ID: agm005844707 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Sr8CdGa2

Alex-ID

agm005844707

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

464.54

Å³

晶胞参数 a

6.4329

晶胞参数 b

9.0025

晶胞参数 c

9.0025

α 角

111.86

β 角

99.02

γ 角

99.02

组成

元素组成（原子分数）

组成信息

化学式

Sr8CdGa2

8.00 · 72.7%

2.00 · 18.2%

1.00 · 9.1%

能量与稳定性

凸包上方能量

0.0662

eV/atom

形成能

-0.1519

eV/atom

校正后总能量

-22.1688

原始总能量

-22.1688

电子结构

间接带隙

0.0000

直接带隙

0.0073

费米能级态密度

10.5068

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_17_spg12

分解产物

Sr5CdGa2 Sr

计算时间

2023-10-18 10:32:07.503793

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: agm005844707).

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 agm005844707
data_agm005844707
_cell_length_a     6.43294
_cell_length_b     9.00255
_cell_length_c     9.00255
_cell_angle_alpha  111.86452
_cell_angle_beta   99.01535
_cell_angle_gamma  99.01534
_cell_volume       464.54328
_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 0.57730 0.33352 0.06996 1.00000
  Sr2 Sr 0.57730 0.06996 0.33352 1.00000
  Sr3 Sr 0.19179 0.37408 0.37408 1.00000
  Sr4 Sr 0.99079 0.23561 0.76840 1.00000
  Sr5 Sr 0.99079 0.76840 0.23561 1.00000
  Sr6 Sr 0.79493 0.63145 0.63145 1.00000
  Sr7 Sr 0.39944 0.93689 0.67256 1.00000
  Sr8 Sr 0.39944 0.67256 0.93689 1.00000
  Ga1 Ga 0.49398 0.68907 0.32090 1.00000
  Ga2 Ga 0.49398 0.32090 0.68907 1.00000
  Cd1 Cd 0.08994 0.00149 0.00149 1.00000

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