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Cs3Zn3Au2

Alexandria ALEX

Alex-ID: agm009797635 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Cs3Zn3Au2
Alex-ID
agm009797635
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
580.78
ų
晶胞参数 a
7.1779
Å
晶胞参数 b
7.1779
Å
晶胞参数 c
18.6863
Å
α 角
90.00
°
β 角
90.00
°
γ 角
142.90
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3Zn3Au2
Cs
6.00 · 37.5%
Zn
6.00 · 37.5%
Au
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0862
eV/atom
形成能
-0.1081
eV/atom
校正后总能量
-27.6464
eV
原始总能量
-27.6464
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0136
eV
费米能级态密度
7.2236
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_10_spg63

分解产物

Cs6Au CsZn2Au Cs2Au

计算时间

2024-04-20 21:38:19.977055

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: agm009797635).

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 agm009797635
data_agm009797635
_cell_length_a     7.17793
_cell_length_b     7.17793
_cell_length_c     18.68626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.89759
_cell_volume       580.78112
_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 0.16108 0.83892 0.91070 1.00000
  Cs2 Cs 0.83892 0.16108 0.41070 1.00000
  Cs3 Cs 0.16108 0.83892 0.58930 1.00000
  Cs4 Cs 0.83892 0.16108 0.08930 1.00000
  Cs5 Cs 0.49074 0.50926 0.75000 1.00000
  Cs6 Cs 0.50926 0.49074 0.25000 1.00000
  Zn1 Zn 0.43315 0.56685 0.94428 1.00000
  Zn2 Zn 0.56685 0.43315 0.44428 1.00000
  Zn3 Zn 0.43315 0.56685 0.55572 1.00000
  Zn4 Zn 0.56685 0.43315 0.05572 1.00000
  Zn5 Zn 0.78766 0.21234 0.75000 1.00000
  Zn6 Zn 0.21234 0.78766 0.25000 1.00000
  Au1 Au 0.12498 0.87502 0.37889 1.00000
  Au2 Au 0.87502 0.12498 0.87889 1.00000
  Au3 Au 0.12498 0.87502 0.12111 1.00000
  Au4 Au 0.87502 0.12498 0.62111 1.00000
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