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Zn12Cu2Ag5

Alexandria ALEX

Alex-ID: agm005675331 · 空间群: C2/m (#12)

基础信息

化学式
Zn12Cu2Ag5
Alex-ID
agm005675331
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
295.38
ų
晶胞参数 a
4.9054
Å
晶胞参数 b
8.1778
Å
晶胞参数 c
8.1778
Å
α 角
67.78
°
β 角
78.88
°
γ 角
78.88
°

组成

元素组成(原子分数)
组成信息
化学式
Zn12Cu2Ag5
Zn
12.00 · 63.2%
Cu
2.00 · 10.5%
Ag
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0587
eV/atom
形成能
0.0056
eV/atom
校正后总能量
-37.8085
eV
原始总能量
-37.8085
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.3054
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_298_spg12

分解产物

Zn7Ag6 Zn35Cu17 Zn2Ag

计算时间

2023-06-23 05:12:28.954857

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: agm005675331).

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 agm005675331
data_agm005675331
_cell_length_a     4.90542
_cell_length_b     8.17777
_cell_length_c     8.17777
_cell_angle_alpha  67.78389
_cell_angle_beta   78.87564
_cell_angle_gamma  78.87564
_cell_volume       295.38352
_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 0.01755 0.89401 0.89401 1.00000
  Zn2 Zn 0.19797 0.55738 0.05137 1.00000
  Zn3 Zn 0.19797 0.05137 0.55738 1.00000
  Zn4 Zn 0.61295 0.64897 0.14972 1.00000
  Zn5 Zn 0.61295 0.14972 0.64897 1.00000
  Zn6 Zn 0.29010 0.44816 0.44816 1.00000
  Zn7 Zn 0.70990 0.55184 0.55184 1.00000
  Zn8 Zn 0.38705 0.35103 0.85028 1.00000
  Zn9 Zn 0.38705 0.85028 0.35103 1.00000
  Zn10 Zn 0.80203 0.44262 0.94863 1.00000
  Zn11 Zn 0.80203 0.94863 0.44262 1.00000
  Zn12 Zn 0.98245 0.10599 0.10599 1.00000
  Cu1 Cu 1.00000 0.24937 0.75063 1.00000
  Cu2 Cu 0.00000 0.75063 0.24937 1.00000
  Ag1 Ag 0.45690 0.22214 0.22214 1.00000
  Ag2 Ag 0.88437 0.33745 0.33745 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
  Ag4 Ag 0.11563 0.66255 0.66255 1.00000
  Ag5 Ag 0.54310 0.77786 0.77786 1.00000
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