Zr2Cu

Alexandria ALEX

Alex-ID: agm003232425 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式

Zr2Cu

Alex-ID

agm003232425

元素数

位点数

空间群

Fd-3m (#227)

晶系

cubic

体积

467.98

Å³

晶胞参数 a

8.7146

晶胞参数 b

8.7146

晶胞参数 c

8.7146

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Zr2Cu

16.00 · 66.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0713

eV/atom

形成能

-0.0435

eV/atom

校正后总能量

-171.0929

原始总能量

-171.0929

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

29.8977

总磁矩

0.0009

μB

其他信息

原型 ID

AB2_58_spg227

分解产物

Zr2Cu

计算时间

2021-12-24 18:27:47

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: agm003232425).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003232425
data_agm003232425
_cell_length_a     8.71459
_cell_length_b     8.71459
_cell_length_c     8.71459
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       467.97859
_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
  Zr1 Zr 0.62500 0.12500 0.62500 1.00000
  Zr2 Zr 0.62500 0.62500 0.12500 1.00000
  Zr3 Zr 0.12500 0.62500 0.62500 1.00000
  Zr4 Zr 0.62500 0.62500 0.62500 1.00000
  Zr5 Zr 0.18497 0.81503 0.18497 1.00000
  Zr6 Zr 0.81503 0.18497 0.81503 1.00000
  Zr7 Zr 0.81503 0.81503 0.18497 1.00000
  Zr8 Zr 0.18497 0.18497 0.81503 1.00000
  Zr9 Zr 0.18497 0.81503 0.81503 1.00000
  Zr10 Zr 0.81503 0.18497 0.18497 1.00000
  Zr11 Zr 0.06503 0.06503 0.43497 1.00000
  Zr12 Zr 0.43497 0.43497 0.06503 1.00000
  Zr13 Zr 0.43497 0.06503 0.43497 1.00000
  Zr14 Zr 0.06503 0.43497 0.06503 1.00000
  Zr15 Zr 0.06503 0.43497 0.43497 1.00000
  Zr16 Zr 0.43497 0.06503 0.06503 1.00000
  Cu1 Cu 0.83408 0.49775 0.83408 1.00000
  Cu2 Cu 0.83408 0.83408 0.49775 1.00000
  Cu3 Cu 0.49775 0.83408 0.83408 1.00000
  Cu4 Cu 0.83408 0.83408 0.83408 1.00000
  Cu5 Cu 0.41592 0.41592 0.75225 1.00000
  Cu6 Cu 0.41592 0.75225 0.41592 1.00000
  Cu7 Cu 0.75225 0.41592 0.41592 1.00000
  Cu8 Cu 0.41592 0.41592 0.41592 1.00000

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