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Yb2Dy7Ni3

Alexandria ALEX

Alex-ID: agm101201237 · 空间群: P1 (#1)

基础信息

化学式
Yb2Dy7Ni3
Alex-ID
agm101201237
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
319.23
ų
晶胞参数 a
6.0356
Å
晶胞参数 b
6.2392
Å
晶胞参数 c
10.0312
Å
α 角
73.28
°
β 角
72.63
°
γ 角
64.27
°

组成

元素组成(原子分数)
组成信息
化学式
Yb2Dy7Ni3
Yb
2.00 · 16.7%
Dy
7.00 · 58.3%
Ni
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1006
eV/atom
形成能
-0.1519
eV/atom
校正后总能量
-54.4527
eV
原始总能量
-54.4527
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
21.6899
总磁矩
-0.0683
μB

其他信息

原型 ID

A2B3C7_286_spg1

分解产物

Dy3Ni Yb3Dy DyNi

计算时间

2025-05-19 00:25:40

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: agm101201237).

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 agm101201237
data_agm101201237
_cell_length_a     6.03560
_cell_length_b     6.23919
_cell_length_c     10.03117
_cell_angle_alpha  73.27568
_cell_angle_beta   72.62820
_cell_angle_gamma  64.27161
_cell_volume       319.23312
_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 0.55905 0.73432 0.00079 1.00000
  Yb2 Yb 0.16479 0.28757 0.02123 1.00000
  Dy1 Dy 0.71822 0.43397 0.54203 1.00000
  Dy2 Dy 0.57880 0.29753 0.27975 1.00000
  Dy3 Dy 0.95398 0.72864 0.20645 1.00000
  Dy4 Dy 0.25713 0.93403 0.36282 1.00000
  Dy5 Dy 0.76503 0.19078 0.89487 1.00000
  Dy6 Dy 0.36813 0.05770 0.66237 1.00000
  Dy7 Dy 0.01203 0.69494 0.69711 1.00000
  Ni1 Ni 0.15693 0.76131 0.90748 1.00000
  Ni2 Ni 0.78102 0.88820 0.45949 1.00000
  Ni3 Ni 0.18489 0.49101 0.46561 1.00000
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