Yb3DySb3

Alexandria ALEX

Alex-ID: agm003236705 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

Yb3DySb3

Alex-ID

agm003236705

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

811.62

Å³

晶胞参数 a

9.3279

晶胞参数 b

9.3279

晶胞参数 c

9.3279

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Yb3DySb3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0013

eV/atom

形成能

-1.0731

eV/atom

校正后总能量

-116.2411

原始总能量

-116.2411

电子结构

间接带隙

0.0570

直接带隙

0.0699

费米能级态密度

-4.0298

总磁矩

2.5329

μB

其他信息

原型 ID

AB3C3_75_spg198

分解产物

Yb3DySb3

计算时间

2021-12-14 23:40:38.895537

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: agm003236705).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003236705
data_agm003236705
_cell_length_a     9.32792
_cell_length_b     9.32792
_cell_length_c     9.32792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       811.62226
_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
  Yb1 Yb 0.82343 0.32343 0.17657 1.00000
  Yb2 Yb 0.93007 0.93007 0.93007 1.00000
  Yb3 Yb 0.82568 0.67432 0.32568 1.00000
  Yb4 Yb 0.17657 0.82343 0.32343 1.00000
  Yb5 Yb 0.17432 0.17432 0.17432 1.00000
  Yb6 Yb 0.32568 0.82568 0.67432 1.00000
  Yb7 Yb 0.06993 0.43007 0.56993 1.00000
  Yb8 Yb 0.32343 0.17657 0.82343 1.00000
  Yb9 Yb 0.67432 0.32568 0.82568 1.00000
  Yb10 Yb 0.67657 0.67657 0.67657 1.00000
  Yb11 Yb 0.56993 0.06993 0.43007 1.00000
  Yb12 Yb 0.43007 0.56993 0.06993 1.00000
  Dy1 Dy 0.07199 0.57199 0.92801 1.00000
  Dy2 Dy 0.92801 0.07199 0.57199 1.00000
  Dy3 Dy 0.42801 0.42801 0.42801 1.00000
  Dy4 Dy 0.57199 0.92801 0.07199 1.00000
  Sb1 Sb 0.74693 0.37085 0.50034 1.00000
  Sb2 Sb 0.87085 0.99966 0.25307 1.00000
  Sb3 Sb 0.00034 0.75307 0.62915 1.00000
  Sb4 Sb 0.24693 0.12915 0.49966 1.00000
  Sb5 Sb 0.12915 0.49966 0.24693 1.00000
  Sb6 Sb 0.99966 0.25307 0.87085 1.00000
  Sb7 Sb 0.25307 0.87085 0.99966 1.00000
  Sb8 Sb 0.37085 0.50034 0.74693 1.00000
  Sb9 Sb 0.49966 0.24693 0.12915 1.00000
  Sb10 Sb 0.75307 0.62915 0.00034 1.00000
  Sb11 Sb 0.62915 0.00034 0.75307 1.00000
  Sb12 Sb 0.50034 0.74693 0.37085 1.00000

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