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Zn2Ag

Alexandria ALEX

Alex-ID: agm006212901 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Zn2Ag
Alex-ID
agm006212901
元素数
2
位点数
24
空间群
Fd-3m (#227)
晶系
cubic
体积
403.16
ų
晶胞参数 a
8.2921
Å
晶胞参数 b
8.2921
Å
晶胞参数 c
8.2921
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zn2Ag
Zn
16.00 · 66.7%
Ag
8.00 · 33.3%

能量与稳定性

凸包上方能量
0.0949
eV/atom
形成能
0.0523
eV/atom
校正后总能量
-42.0064
eV
原始总能量
-42.0064
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
2.6649
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_58_spg227

分解产物

Zn2Ag

计算时间

2023-11-20 05:40:42.776985

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: agm006212901).

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 agm006212901
data_agm006212901
_cell_length_a     8.29210
_cell_length_b     8.29210
_cell_length_c     8.29210
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       403.16094
_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 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.50000 0.50000 0.50000 1.00000
  Zn5 Zn 0.05916 0.05916 0.69084 1.00000
  Zn6 Zn 0.05916 0.69084 0.05916 1.00000
  Zn7 Zn 0.69084 0.05916 0.05916 1.00000
  Zn8 Zn 0.05916 0.69084 0.69084 1.00000
  Zn9 Zn 0.69084 0.05916 0.69084 1.00000
  Zn10 Zn 0.69084 0.69084 0.05916 1.00000
  Zn11 Zn 0.94084 0.94084 0.30916 1.00000
  Zn12 Zn 0.94084 0.30916 0.94084 1.00000
  Zn13 Zn 0.30916 0.94084 0.94084 1.00000
  Zn14 Zn 0.94084 0.30916 0.30916 1.00000
  Zn15 Zn 0.30916 0.94084 0.30916 1.00000
  Zn16 Zn 0.30916 0.30916 0.94084 1.00000
  Ag1 Ag 0.28230 0.28230 0.28230 1.00000
  Ag2 Ag 0.28230 0.28230 0.65309 1.00000
  Ag3 Ag 0.28230 0.65309 0.28230 1.00000
  Ag4 Ag 0.65309 0.28230 0.28230 1.00000
  Ag5 Ag 0.71770 0.71770 0.71770 1.00000
  Ag6 Ag 0.71770 0.71770 0.34691 1.00000
  Ag7 Ag 0.71770 0.34691 0.71770 1.00000
  Ag8 Ag 0.34691 0.71770 0.71770 1.00000
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