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ZnCuAu3

Alexandria ALEX

Alex-ID: agm005753726 · 空间群: C2/c (#15)

基础信息

化学式
ZnCuAu3
Alex-ID
agm005753726
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
162.30
ų
晶胞参数 a
4.6954
Å
晶胞参数 b
4.6760
Å
晶胞参数 c
7.9377
Å
α 角
86.18
°
β 角
72.82
°
γ 角
77.10
°

组成

元素组成(原子分数)
组成信息
化学式
ZnCuAu3
Zn
2.00 · 20.0%
Cu
2.00 · 20.0%
Au
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0101
eV/atom
形成能
-0.1058
eV/atom
校正后总能量
-31.5981
eV
原始总能量
-31.5981
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0217
eV
费米能级态密度
2.5300
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5573_spg15

分解产物

ZnAu3 ZnCuAu2 CuAu6

计算时间

2023-07-07 15:04:26.713838

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: agm005753726).

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 agm005753726
data_agm005753726
_cell_length_a     4.69541
_cell_length_b     4.67600
_cell_length_c     7.93771
_cell_angle_alpha  86.17688
_cell_angle_beta   72.82046
_cell_angle_gamma  77.10470
_cell_volume       162.30353
_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 0.35768 0.34577 0.00056 1.00000
  Zn2 Zn 0.05349 0.84312 0.61400 1.00000
  Cu1 Cu 0.85844 0.84416 0.00310 1.00000
  Cu2 Cu 0.55256 0.34451 0.61144 1.00000
  Au1 Au 0.14591 0.34394 0.42550 1.00000
  Au2 Au 0.95424 0.34344 0.80803 1.00000
  Au3 Au 0.64802 0.84428 0.42343 1.00000
  Au4 Au 0.76309 0.34443 0.19113 1.00000
  Au5 Au 0.26513 0.84492 0.18906 1.00000
  Au6 Au 0.45696 0.84544 0.80653 1.00000
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