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Cs5AlIn6

Alexandria ALEX

Alex-ID: agm006136244 · 空间群: C2/m (#12)

基础信息

化学式
Cs5AlIn6
Alex-ID
agm006136244
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
634.73
ų
晶胞参数 a
9.1047
Å
晶胞参数 b
9.3383
Å
晶胞参数 c
9.3003
Å
α 角
59.87
°
β 角
79.23
°
γ 角
68.15
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5AlIn6
Cs
5.00 · 41.7%
Al
1.00 · 8.3%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1461
eV/atom
形成能
0.0254
eV/atom
校正后总能量
-24.3404
eV
原始总能量
-24.3404
eV

电子结构

间接带隙
0.4299
eV
直接带隙
0.5553
eV
费米能级态密度
-0.3195
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_27_spg12

分解产物

Cs2In3 Cs Al

计算时间

2023-08-17 20:28:48.007672

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: agm006136244).

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 agm006136244
data_agm006136244
_cell_length_a     9.10474
_cell_length_b     9.33825
_cell_length_c     9.30030
_cell_angle_alpha  59.86525
_cell_angle_beta   79.23033
_cell_angle_gamma  68.14946
_cell_volume       634.73350
_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 0.50000 0.19284 0.61431 1.00000
  Cs2 Cs 0.00000 0.65623 0.68754 1.00000
  Cs3 Cs 1.00000 0.34377 0.31246 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.80716 0.38569 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  In1 In 0.79704 0.85316 0.00000 1.00000
  In2 In 0.82228 0.04802 0.24330 1.00000
  In3 In 0.17771 0.70868 0.24330 1.00000
  In4 In 0.17772 0.95198 0.75670 1.00000
  In5 In 0.82229 0.29132 0.75670 1.00000
  In6 In 0.20296 0.14684 1.00000 1.00000
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