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Zn3CoCu3

Alexandria ALEX

Alex-ID: agm005991492 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Zn3CoCu3
Alex-ID
agm005991492
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
188.88
ų
晶胞参数 a
5.9411
Å
晶胞参数 b
5.9411
Å
晶胞参数 c
5.3514
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.62
°

组成

元素组成（原子分数）
组成信息
化学式
Zn3CoCu3
Zn
6.00 · 42.9%
Co
2.00 · 14.3%
Cu
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1678
eV/atom
形成能
0.1149
eV/atom
校正后总能量
-45.2679
eV
原始总能量
-45.2679
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
10.3917
总磁矩
2.5030
μB

其他信息

原型 ID

AB3C3_610_spg65

分解产物

Zn8Cu5 Cu Co

计算时间

2023-08-04 21:11:36.296045

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: agm005991492).

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 agm005991492
data_agm005991492
_cell_length_a     5.94107
_cell_length_b     5.94107
_cell_length_c     5.35137
_cell_angle_alpha  89.99903
_cell_angle_beta   89.99903
_cell_angle_gamma  89.61569
_cell_volume       188.87918
_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 0.26274 0.26274 0.49995 1.00000
  Zn2 Zn 0.26814 0.73186 0.50000 1.00000
  Zn3 Zn 0.73186 0.26814 0.50000 1.00000
  Zn4 Zn 0.31954 0.68046 1.00000 1.00000
  Zn5 Zn 0.68046 0.31954 0.00000 1.00000
  Zn6 Zn 0.73726 0.73726 0.50005 1.00000
  Co1 Co 0.25863 0.25863 0.00003 1.00000
  Co2 Co 0.74137 0.74137 0.99997 1.00000
  Cu1 Cu 0.00002 0.00002 0.76539 1.00000
  Cu2 Cu 0.50004 0.99999 0.24360 1.00000
  Cu3 Cu 0.99999 0.50004 0.24360 1.00000
  Cu4 Cu 0.49996 0.00001 0.75640 1.00000
  Cu5 Cu 0.00001 0.49996 0.75640 1.00000
  Cu6 Cu 0.99998 0.99998 0.23461 1.00000
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