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Zn3CuAu5

Alexandria ALEX

Alex-ID: agm003563797 · 空间群: C2/m (#12)

基础信息

化学式
Zn3CuAu5
Alex-ID
agm003563797
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
335.13
ų
晶胞参数 a
5.7557
Å
晶胞参数 b
5.7557
Å
晶胞参数 c
10.2821
Å
α 角
85.09
°
β 角
85.09
°
γ 角
81.99
°

组成

元素组成(原子分数)
组成信息
化学式
Zn3CuAu5
Zn
6.00 · 33.3%
Cu
2.00 · 11.1%
Au
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2206
eV/atom
形成能
0.0575
eV/atom
校正后总能量
-47.7271
eV
原始总能量
-47.7271
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0519
eV
费米能级态密度
5.4526
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_189_spg12

分解产物

Zn2Au3 ZnCuAu2

计算时间

2022-03-24 21:08:18.193018

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: agm003563797).

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 agm003563797
data_agm003563797
_cell_length_a     5.75573
_cell_length_b     5.75573
_cell_length_c     10.28215
_cell_angle_alpha  85.08788
_cell_angle_beta   85.08788
_cell_angle_gamma  81.98949
_cell_volume       335.12934
_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 0.74708 0.74708 0.87583 1.00000
  Zn2 Zn 0.71026 0.71026 0.46637 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.00000 0.00000 0.50000 1.00000
  Zn5 Zn 0.25292 0.25292 0.12417 1.00000
  Zn6 Zn 0.28974 0.28974 0.53363 1.00000
  Cu1 Cu 0.03201 0.03201 0.73822 1.00000
  Cu2 Cu 0.96799 0.96799 0.26178 1.00000
  Au1 Au 0.98520 0.40821 0.33299 1.00000
  Au2 Au 0.32125 0.67875 0.00000 1.00000
  Au3 Au 0.73303 0.73303 0.13307 1.00000
  Au4 Au 0.47336 0.47336 0.31367 1.00000
  Au5 Au 0.52664 0.52664 0.68633 1.00000
  Au6 Au 0.26697 0.26697 0.86693 1.00000
  Au7 Au 0.40821 0.98520 0.33299 1.00000
  Au8 Au 0.67875 0.32125 0.00000 1.00000
  Au9 Au 0.01480 0.59179 0.66701 1.00000
  Au10 Au 0.59179 0.01480 0.66701 1.00000
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