Zn2(Cu2Au)3

Alexandria ALEX

Alex-ID: agm005612759 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Zn2(Cu2Au)3

Alex-ID

agm005612759

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

316.02

Å³

晶胞参数 a

5.5740

晶胞参数 b

4.5080

晶胞参数 c

16.4357

α 角

90.43

β 角

77.65

γ 角

52.73

组成

元素组成（原子分数）

组成信息

化学式

Zn2(Cu2Au)3

4.00 · 18.2%

12.00 · 54.5%

6.00 · 27.3%

能量与稳定性

凸包上方能量

0.1048

eV/atom

形成能

0.0185

eV/atom

校正后总能量

-74.2886

原始总能量

-74.2886

电子结构

间接带隙

0.0000

直接带隙

0.0313

费米能级态密度

6.8604

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_278_spg15

分解产物

ZnCuAu2 Cu ZnAu

计算时间

2023-06-12 11:28:17.716287

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: agm005612759).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005612759
data_agm005612759
_cell_length_a     5.57402
_cell_length_b     4.50802
_cell_length_c     16.43569
_cell_angle_alpha  90.42727
_cell_angle_beta   77.64948
_cell_angle_gamma  52.72894
_cell_volume       316.02134
_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
  Zn1 Zn 0.29311 0.85174 0.97990 1.00000
  Zn2 Zn 0.88063 0.35098 0.47873 1.00000
  Zn3 Zn 0.70689 0.14826 0.02010 1.00000
  Zn4 Zn 0.11937 0.64902 0.52127 1.00000
  Cu1 Cu 0.04052 0.89879 0.85709 1.00000
  Cu2 Cu 0.45532 0.22531 0.89954 1.00000
  Cu3 Cu 0.88397 0.52400 0.93948 1.00000
  Cu4 Cu 0.23435 0.39788 0.35842 1.00000
  Cu5 Cu 0.66410 0.02665 0.43874 1.00000
  Cu6 Cu 0.44132 0.72335 0.39971 1.00000
  Cu7 Cu 0.95948 0.10121 0.14291 1.00000
  Cu8 Cu 0.54468 0.77469 0.10046 1.00000
  Cu9 Cu 0.11603 0.47600 0.06052 1.00000
  Cu10 Cu 0.76565 0.60212 0.64158 1.00000
  Cu11 Cu 0.33590 0.97335 0.56126 1.00000
  Cu12 Cu 0.55868 0.27665 0.60029 1.00000
  Au1 Au 0.99151 0.92959 0.68969 1.00000
  Au2 Au 0.28780 0.24916 0.75295 1.00000
  Au3 Au 0.64430 0.57807 0.81304 1.00000
  Au4 Au 0.35570 0.42193 0.18696 1.00000
  Au5 Au 0.00849 0.07041 0.31031 1.00000
  Au6 Au 0.71220 0.75084 0.24705 1.00000

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