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Y8CdNi2

Alexandria ALEX

Alex-ID: agm006014875 · 空间群: C2/m (#12)

基础信息

化学式
Y8CdNi2
Alex-ID
agm006014875
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
301.73
ų
晶胞参数 a
5.3848
Å
晶胞参数 b
7.9607
Å
晶胞参数 c
7.9607
Å
α 角
114.61
°
β 角
97.23
°
γ 角
97.23
°

组成

元素组成(原子分数)
组成信息
化学式
Y8CdNi2
Y
8.00 · 72.7%
Cd
1.00 · 9.1%
Ni
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1298
eV/atom
形成能
-0.1220
eV/atom
校正后总能量
-65.5373
eV
原始总能量
-65.5373
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
14.8913
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C8_295_spg12

分解产物

Y10Cd3Ni Y3Ni Y4CdNi

计算时间

2023-09-27 20:50:43

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: agm006014875).

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 agm006014875
data_agm006014875
_cell_length_a     5.38478
_cell_length_b     7.96073
_cell_length_c     7.96073
_cell_angle_alpha  114.60642
_cell_angle_beta   97.22689
_cell_angle_gamma  97.22689
_cell_volume       301.73105
_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 0.57855 0.33518 0.07731 1.00000
  Y2 Y 0.57855 0.07731 0.33518 1.00000
  Y3 Y 0.19518 0.39084 0.39084 1.00000
  Y4 Y 0.99988 0.25118 0.75513 1.00000
  Y5 Y 0.99988 0.75513 0.25118 1.00000
  Y6 Y 0.80511 0.61574 0.61574 1.00000
  Y7 Y 0.42146 0.92878 0.67082 1.00000
  Y8 Y 0.42146 0.67082 0.92878 1.00000
  Cd1 Cd 0.00015 0.00327 0.00327 1.00000
  Ni1 Ni 0.49972 0.69677 0.30891 1.00000
  Ni2 Ni 0.49972 0.30891 0.69677 1.00000
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