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Y5Cu2

Alexandria ALEX

Alex-ID: agm003288263 · 空间群: C2/c (#15)

基础信息

化学式
Y5Cu2
Alex-ID
agm003288263
元素数
2
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
374.61
ų
晶胞参数 a
6.6036
Å
晶胞参数 b
6.8928
Å
晶胞参数 c
8.9089
Å
α 角
95.51
°
β 角
111.75
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y5Cu2
Y
10.00 · 71.4%
Cu
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0206
eV/atom
形成能
-0.1110
eV/atom
校正后总能量
-82.8248
eV
原始总能量
-82.8248
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.6991
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_42_spg15

分解产物

YCu Y

计算时间

2022-01-15 19:30:16.533759

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: agm003288263).

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 agm003288263
data_agm003288263
_cell_length_a     6.60360
_cell_length_b     6.89275
_cell_length_c     8.90894
_cell_angle_alpha  95.50869
_cell_angle_beta   111.75365
_cell_angle_gamma  90.00000
_cell_volume       374.61269
_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
  Y1 Y 0.20679 0.43964 0.19001 1.00000
  Y2 Y 0.01678 0.06036 0.80999 1.00000
  Y3 Y 0.21763 0.70007 0.56154 1.00000
  Y4 Y 0.65609 0.79993 0.43846 1.00000
  Y5 Y 0.78237 0.29993 0.43846 1.00000
  Y6 Y 0.34391 0.20007 0.56154 1.00000
  Y7 Y 0.98322 0.93964 0.19001 1.00000
  Y8 Y 0.79321 0.56036 0.80999 1.00000
  Y9 Y 0.55828 0.25000 0.00000 1.00000
  Y10 Y 0.44172 0.75000 1.00000 1.00000
  Cu1 Cu 0.18436 0.43964 0.78084 1.00000
  Cu2 Cu 0.40352 0.06036 0.21916 1.00000
  Cu3 Cu 0.81564 0.56036 0.21916 1.00000
  Cu4 Cu 0.59648 0.93964 0.78084 1.00000
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