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ZrCuSi

Alexandria ALEX

Alex-ID: agm003201630 · 空间群: I4/mmm (#139)

基础信息

化学式
ZrCuSi
Alex-ID
agm003201630
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
95.07
ų
晶胞参数 a
7.2156
Å
晶胞参数 b
3.7644
Å
晶胞参数 c
3.7647
Å
α 角
89.99
°
β 角
105.10
°
γ 角
105.10
°

组成

元素组成(原子分数)
组成信息
化学式
ZrCuSi
Si
2.00 · 33.3%
Zr
2.00 · 33.3%
Cu
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6533
eV/atom
校正后总能量
-40.1817
eV
原始总能量
-40.1817
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
1.5047
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_27_spg139

分解产物

ZrCuSi

计算时间

2021-12-03 05:19:16.216590

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: agm003201630).

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 agm003201630
data_agm003201630
_cell_length_a     7.21559
_cell_length_b     3.76443
_cell_length_c     3.76467
_cell_angle_alpha  89.98759
_cell_angle_beta   105.09950
_cell_angle_gamma  105.09591
_cell_volume       95.06970
_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
  Si1 Si 0.24286 0.45919 0.69393 1.00000
  Si2 Si 0.75519 0.21647 0.45076 1.00000
  Zr1 Zr 0.34074 0.00853 0.24324 1.00000
  Zr2 Zr 0.65732 0.66713 0.90144 1.00000
  Cu1 Cu 0.99910 0.83782 0.57249 1.00000
  Cu2 Cu 0.99910 0.33780 0.07247 1.00000
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