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Y2Cd

Alexandria ALEX

Alex-ID: agm003201581 · 空间群: C2/m (#12)

基础信息

化学式
Y2Cd
Alex-ID
agm003201581
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
174.90
ų
晶胞参数 a
6.8389
Å
晶胞参数 b
6.8389
Å
晶胞参数 c
13.2856
Å
α 角
144.01
°
β 角
144.01
°
γ 角
31.27
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Cd
Cd
2.00 · 33.3%
Y
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0917
eV/atom
形成能
-0.1501
eV/atom
校正后总能量
-28.5997
eV
原始总能量
-28.5997
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
8.5920
总磁矩
0.0498
μB

其他信息

原型 ID

AB2_4_spg12

分解产物

Y2Cd

计算时间

2021-12-03 05:53:47.515156

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: agm003201581).

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 agm003201581
data_agm003201581
_cell_length_a     6.83887
_cell_length_b     6.83887
_cell_length_c     13.28556
_cell_angle_alpha  144.00698
_cell_angle_beta   144.00698
_cell_angle_gamma  31.26601
_cell_volume       174.89837
_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
  Cd1 Cd 0.11950 0.11950 0.73676 1.00000
  Cd2 Cd 0.32495 0.32495 0.65213 1.00000
  Y1 Y 0.97978 0.97978 0.97094 1.00000
  Y2 Y 0.46466 0.46466 0.41795 1.00000
  Y3 Y 0.67209 0.67209 0.34067 1.00000
  Y4 Y 0.77236 0.77236 0.04822 1.00000
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