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DyY7

Alexandria ALEX

Alex-ID: agm024244666 · 空间群: C2 (#5)

基础信息

化学式
DyY7
Alex-ID
agm024244666
元素数
2
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
260.65
ų
晶胞参数 a
6.7333
Å
晶胞参数 b
6.7333
Å
晶胞参数 c
7.2981
Å
α 角
74.25
°
β 角
105.75
°
γ 角
124.13
°

组成

元素组成(原子分数)
组成信息
化学式
DyY7
Dy
1.00 · 12.5%
Y
7.00 · 87.5%

能量与稳定性

凸包上方能量
0.0051
eV/atom
形成能
0.0009
eV/atom
校正后总能量
-49.8377
eV
原始总能量
-49.8377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
15.5908
总磁矩
0.0021
μB

其他信息

原型 ID

AB7_57_spg139

分解产物

DyY15 DyY5

计算时间

2025-02-06 19:31:10

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: agm024244666).

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 agm024244666
data_agm024244666
_cell_length_a     6.73333
_cell_length_b     6.73333
_cell_length_c     7.29810
_cell_angle_alpha  74.24551
_cell_angle_beta   105.75449
_cell_angle_gamma  124.12560
_cell_volume       260.64844
_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
  Dy1 Dy 0.04160 0.04160 0.50000 1.00000
  Y1 Y 0.45877 0.95926 0.37534 1.00000
  Y2 Y 0.45645 0.95795 0.87414 1.00000
  Y3 Y 0.54212 0.54187 0.74972 1.00000
  Y4 Y 0.54187 0.54212 0.25028 1.00000
  Y5 Y 0.95926 0.45877 0.62466 1.00000
  Y6 Y 0.95795 0.45645 0.12586 1.00000
  Y7 Y 0.04119 0.04119 0.00000 1.00000
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