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Cs2Al5As2

Alexandria ALEX

Alex-ID: agm010024692 · 空间群: P2 (#3)

基础信息

化学式
Cs2Al5As2
Alex-ID
agm010024692
元素数
3
位点数
18
空间群
P2 (#3)
晶系
monoclinic
体积
562.76
ų
晶胞参数 a
7.6662
Å
晶胞参数 b
7.5652
Å
晶胞参数 c
9.8635
Å
α 角
89.88
°
β 角
89.99
°
γ 角
79.67
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Al5As2
Cs
4.00 · 22.2%
Al
10.00 · 55.6%
As
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1075
eV/atom
形成能
-0.2107
eV/atom
校正后总能量
-63.2722
eV
原始总能量
-63.2722
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
3.3999
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1786_spg3

分解产物

Cs3Al3As4 Cs3AlAs2 Al

计算时间

2024-03-02 23:38:21.314099

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: agm010024692).

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 agm010024692
data_agm010024692
_cell_length_a     7.66616
_cell_length_b     7.56515
_cell_length_c     9.86347
_cell_angle_alpha  89.87763
_cell_angle_beta   89.98837
_cell_angle_gamma  79.66645
_cell_volume       562.75913
_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 0.78593 0.02131 0.65794 1.00000
  Cs2 Cs 0.26855 0.42465 0.65798 1.00000
  Cs3 Cs 0.25205 0.93341 0.34644 1.00000
  Cs4 Cs 0.80416 0.51001 0.34613 1.00000
  Al1 Al 0.93891 0.04740 0.03451 1.00000
  Al2 Al 0.44838 0.58645 0.08714 1.00000
  Al3 Al 0.30298 0.07855 0.96492 1.00000
  Al4 Al 0.52762 0.72285 0.84523 1.00000
  Al5 Al 0.87629 0.67519 0.93766 1.00000
  Al6 Al 0.75273 0.36574 0.96470 1.00000
  Al7 Al 0.60740 0.85746 0.08726 1.00000
  Al8 Al 0.52800 0.22191 0.12175 1.00000
  Al9 Al 0.11686 0.39653 0.03448 1.00000
  Al10 Al 0.17917 0.76927 0.93761 1.00000
  As1 As 0.28637 0.42234 0.25584 1.00000
  As2 As 0.76626 0.51153 0.73219 1.00000
  As3 As 0.28872 0.93467 0.73229 1.00000
  As4 As 0.76963 0.02074 0.25591 1.00000
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