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ZnAg3Au2

Alexandria ALEX

Alex-ID: agm005667610 · 空间群: C2/m (#12)

基础信息

化学式
ZnAg3Au2
Alex-ID
agm005667610
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
209.56
ų
晶胞参数 a
2.9817
Å
晶胞参数 b
8.7338
Å
晶胞参数 c
9.0399
Å
α 角
65.29
°
β 角
80.51
°
γ 角
80.17
°

组成

元素组成(原子分数)
组成信息
化学式
ZnAg3Au2
Zn
2.00 · 16.7%
Ag
6.00 · 50.0%
Au
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0422
eV/atom
形成能
-0.0500
eV/atom
校正后总能量
-33.3740
eV
原始总能量
-33.3740
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0403
eV
费米能级态密度
3.8837
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1030_spg12

分解产物

Ag7Au2 ZnAgAu ZnAg2Au3

计算时间

2023-08-25 11:42:31.151493

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: agm005667610).

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 agm005667610
data_agm005667610
_cell_length_a     2.98169
_cell_length_b     8.73376
_cell_length_c     9.03994
_cell_angle_alpha  65.28760
_cell_angle_beta   80.50754
_cell_angle_gamma  80.17152
_cell_volume       209.55996
_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 0.60433 0.01010 0.78125 1.00000
  Zn2 Zn 0.39567 0.98990 0.21875 1.00000
  Ag1 Ag 0.73593 0.13909 0.38905 1.00000
  Ag2 Ag 0.93479 0.69943 0.43099 1.00000
  Ag3 Ag 0.60733 0.51015 0.27520 1.00000
  Ag4 Ag 0.26407 0.86091 0.61095 1.00000
  Ag5 Ag 0.39267 0.48985 0.72480 1.00000
  Ag6 Ag 0.06521 0.30057 0.56901 1.00000
  Au1 Au 0.72119 0.65522 0.90239 1.00000
  Au2 Au 0.27881 0.34478 0.09761 1.00000
  Au3 Au 0.05105 0.81935 0.07855 1.00000
  Au4 Au 0.94895 0.18065 0.92145 1.00000
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