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Zn6GeAu12

Alexandria ALEX

Alex-ID: agm006118918 · 空间群: R-3 (#148)

基础信息

化学式
Zn6GeAu12
Alex-ID
agm006118918
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
325.29
ų
晶胞参数 a
7.0915
Å
晶胞参数 b
7.6521
Å
晶胞参数 c
7.6521
Å
α 角
69.09
°
β 角
72.01
°
γ 角
107.99
°

组成

元素组成(原子分数)
组成信息
化学式
Zn6GeAu12
Zn
6.00 · 31.6%
Ge
1.00 · 5.3%
Au
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0448
eV/atom
形成能
-0.1154
eV/atom
校正后总能量
-53.8084
eV
原始总能量
-53.8084
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0181
eV
费米能级态密度
4.5663
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_30_spg148

分解产物

Zn2Au3 ZnAu3 Ge

计算时间

2023-08-30 04:25:59.304971

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: agm006118918).

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 agm006118918
data_agm006118918
_cell_length_a     7.09151
_cell_length_b     7.65209
_cell_length_c     7.65209
_cell_angle_alpha  69.09262
_cell_angle_beta   72.00621
_cell_angle_gamma  107.99379
_cell_volume       325.29174
_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 0.42118 0.47309 0.22287 1.00000
  Zn2 Zn 0.05191 0.69596 0.52691 1.00000
  Zn3 Zn 0.35595 0.77713 0.69596 1.00000
  Zn4 Zn 0.57882 0.52691 0.77713 1.00000
  Zn5 Zn 0.94809 0.30404 0.47309 1.00000
  Zn6 Zn 0.64405 0.22287 0.30404 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.52396 0.86544 0.27556 1.00000
  Au2 Au 0.65852 0.85901 0.86544 1.00000
  Au3 Au 0.79952 0.27556 0.85901 1.00000
  Au4 Au 0.47604 0.13456 0.72444 1.00000
  Au5 Au 0.34148 0.14099 0.13456 1.00000
  Au6 Au 0.20048 0.72444 0.14099 1.00000
  Au7 Au 0.26475 0.43087 0.61697 1.00000
  Au8 Au 0.11828 0.38303 0.04784 1.00000
  Au9 Au 0.16612 0.04784 0.56913 1.00000
  Au10 Au 0.73525 0.56913 0.38303 1.00000
  Au11 Au 0.88172 0.61697 0.95216 1.00000
  Au12 Au 0.83388 0.95216 0.43087 1.00000
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