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Y7(CdCo)2

Alexandria ALEX

Alex-ID: agm005571925 · 空间群: Imm2 (#44)

基础信息

化学式
Y7(CdCo)2
Alex-ID
agm005571925
元素数
3
位点数
11
空间群
Imm2 (#44)
晶系
orthorhombic
体积
290.98
ų
晶胞参数 a
3.6125
Å
晶胞参数 b
9.7913
Å
晶胞参数 c
9.7912
Å
α 角
59.29
°
β 角
79.37
°
γ 角
79.37
°

组成

元素组成(原子分数)
组成信息
化学式
Y7(CdCo)2
Y
7.00 · 63.6%
Cd
2.00 · 18.2%
Co
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0692
eV/atom
形成能
-0.1785
eV/atom
校正后总能量
-63.3001
eV
原始总能量
-63.3001
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
11.3453
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_304_spg44

分解产物

Y2CdCo2 Y4CdCo YCd

计算时间

2023-06-04 06:19:58.519635

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: agm005571925).

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 agm005571925
data_agm005571925
_cell_length_a     3.61251
_cell_length_b     9.79125
_cell_length_c     9.79125
_cell_angle_alpha  59.29315
_cell_angle_beta   79.36938
_cell_angle_gamma  79.36939
_cell_volume       290.98289
_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 0.81570 0.08786 0.28074 1.00000
  Y2 Y 0.84969 0.40373 0.89688 1.00000
  Y3 Y 0.50000 0.02584 0.97416 1.00000
  Y4 Y 0.63811 0.45493 0.26885 1.00000
  Y5 Y 0.36189 0.73115 0.54507 1.00000
  Y6 Y 0.18430 0.71926 0.91214 1.00000
  Y7 Y 0.15031 0.10312 0.59627 1.00000
  Cd1 Cd 0.00000 0.75288 0.24712 1.00000
  Cd2 Cd 0.50000 0.36212 0.63788 1.00000
  Co1 Co 0.74110 0.86539 0.65240 1.00000
  Co2 Co 0.25890 0.34760 0.13461 1.00000
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