Sr8As4I

Alexandria ALEX

Alex-ID: agm097903620 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr8As4I

Alex-ID

agm097903620

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

548.22

Å³

晶胞参数 a

4.4939

晶胞参数 b

11.4773

晶胞参数 c

12.3958

α 角

59.03

β 角

90.29

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

Sr8As4I

8.00 · 61.5%

4.00 · 30.8%

1.00 · 7.7%

能量与稳定性

凸包上方能量

0.1561

eV/atom

形成能

-0.9424

eV/atom

校正后总能量

-45.9159

原始总能量

-45.9159

电子结构

间接带隙

0.0000

直接带隙

0.0050

费米能级态密度

2.8443

总磁矩

0.0867

μB

其他信息

原型 ID

AB4C8_640_spg1

分解产物

Sr2AsI Sr5As3 Sr

计算时间

2025-06-02 09:51:44

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: agm097903620).

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 agm097903620
data_agm097903620
_cell_length_a     4.49393
_cell_length_b     11.47725
_cell_length_c     12.39581
_cell_angle_alpha  59.03408
_cell_angle_beta   90.28971
_cell_angle_gamma  90.00972
_cell_volume       548.21705
_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 0.18822 0.47480 0.96662 1.00000
  Sr2 Sr 0.69256 0.60889 0.34326 1.00000
  Sr3 Sr 0.19589 0.70961 0.53594 1.00000
  Sr4 Sr 0.69738 0.96387 0.60984 1.00000
  Sr5 Sr 0.69175 0.02100 0.23942 1.00000
  Sr6 Sr 0.19267 0.33390 0.33423 1.00000
  Sr7 Sr 0.69694 0.33061 0.72591 1.00000
  Sr8 Sr 0.18831 0.75988 0.04331 1.00000
  As1 As 0.19153 0.82904 0.24658 1.00000
  As2 As 0.68992 0.52053 0.12926 1.00000
  As3 As 0.19456 0.42341 0.53757 1.00000
  As4 As 0.19493 0.02900 0.42902 1.00000
  I1 I 0.68535 0.99547 0.85904 1.00000

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