导航

HEAS Data Platform · 材料科学计算数据库

Cs(AlSb)3

Alexandria ALEX

Alex-ID: agm003549596 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Cs(AlSb)3
Alex-ID
agm003549596
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
506.43
ų
晶胞参数 a
7.9086
Å
晶胞参数 b
7.9086
Å
晶胞参数 c
10.4049
Å
α 角
67.66
°
β 角
67.66
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs(AlSb)3
Cs
2.00 · 14.3%
Al
6.00 · 42.9%
Sb
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0802
eV/atom
形成能
-0.1839
eV/atom
校正后总能量
-51.4945
eV
原始总能量
-51.4945
eV

电子结构

间接带隙
0.0920
eV
直接带隙
0.3636
eV
费米能级态密度
4.9800
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_297_spg148

分解产物

Cs3Al3Sb4 AlSb Al

计算时间

2022-03-23 08:05:48.029186

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: agm003549596).

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 agm003549596
data_agm003549596
_cell_length_a     7.90864
_cell_length_b     7.90864
_cell_length_c     10.40490
_cell_angle_alpha  67.66357
_cell_angle_beta   67.66357
_cell_angle_gamma  60.00000
_cell_volume       506.43378
_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 0.33327 0.33327 0.00020 1.00000
  Cs2 Cs 0.66673 0.66673 0.99980 1.00000
  Al1 Al 0.46923 0.79521 0.60264 1.00000
  Al2 Al 0.79521 0.13292 0.60264 1.00000
  Al3 Al 0.13292 0.46923 0.60264 1.00000
  Al4 Al 0.86708 0.53077 0.39736 1.00000
  Al5 Al 0.20479 0.86708 0.39736 1.00000
  Al6 Al 0.53077 0.20479 0.39736 1.00000
  Sb1 Sb 0.22714 0.56905 0.30573 1.00000
  Sb2 Sb 0.89809 0.22714 0.30573 1.00000
  Sb3 Sb 0.56905 0.89809 0.30573 1.00000
  Sb4 Sb 0.43095 0.10191 0.69427 1.00000
  Sb5 Sb 0.10191 0.77286 0.69427 1.00000
  Sb6 Sb 0.77286 0.43095 0.69427 1.00000
获取直接链接