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Sr8CdAs4

Alexandria ALEX

Alex-ID: agm097901800 · 空间群: Pm (#6)

基础信息

化学式
Sr8CdAs4
Alex-ID
agm097901800
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
494.39
ų
晶胞参数 a
4.5307
Å
晶胞参数 b
11.4165
Å
晶胞参数 c
11.9651
Å
α 角
53.02
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr8CdAs4
Sr
8.00 · 61.5%
Cd
1.00 · 7.7%
As
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1709
eV/atom
形成能
-0.7511
eV/atom
校正后总能量
-42.8023
eV
原始总能量
-42.8023
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0302
eV
费米能级态密度
7.2144
总磁矩
0.5005
μB

其他信息

原型 ID

AB4C8_785_spg1

分解产物

Sr3Cd2 SrCd Sr5As3

计算时间

2025-06-02 10:11:38

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: agm097901800).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm097901800
data_agm097901800
_cell_length_a     4.53067
_cell_length_b     11.41651
_cell_length_c     11.96514
_cell_angle_alpha  53.01875
_cell_angle_beta   89.99588
_cell_angle_gamma  90.00223
_cell_volume       494.38994
_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 0.26937 0.42609 0.97204 1.00000
  Sr2 Sr 0.76919 0.66667 0.29741 1.00000
  Sr3 Sr 0.26906 0.70034 0.55157 1.00000
  Sr4 Sr 0.76905 0.90716 0.68420 1.00000
  Sr5 Sr 0.76923 0.07205 0.26141 1.00000
  Sr6 Sr 0.26921 0.32328 0.35803 1.00000
  Sr7 Sr 0.76917 0.28392 0.73671 1.00000
  Sr8 Sr 0.26922 0.72772 0.01128 1.00000
  Cd1 Cd 0.26969 0.01226 0.06522 1.00000
  As1 As 0.76927 0.94184 0.94741 1.00000
  As2 As 0.76933 0.47080 0.12968 1.00000
  As3 As 0.26914 0.45970 0.51173 1.00000
  As4 As 0.26908 0.00817 0.47332 1.00000
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