Dy8(HoSc)3

Alexandria ALEX

Alex-ID: agm005691377 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Dy8(HoSc)3

Alex-ID

agm005691377

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

422.47

Å³

晶胞参数 a

5.4983

晶胞参数 b

9.4339

晶胞参数 c

9.4340

α 角

102.63

β 角

73.06

γ 角

73.06

组成

元素组成（原子分数）

组成信息

化学式

Dy8(HoSc)3

8.00 · 57.1%

3.00 · 21.4%

能量与稳定性

凸包上方能量

0.1289

eV/atom

形成能

0.1264

eV/atom

校正后总能量

-67.7903

原始总能量

-67.7903

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

22.9948

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Dy2Ho7 Dy5Ho Sc

计算时间

2023-06-29 11:51:25.029872

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: agm005691377).

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 agm005691377
data_agm005691377
_cell_length_a     5.49825
_cell_length_b     9.43391
_cell_length_c     9.43395
_cell_angle_alpha  102.62796
_cell_angle_beta   73.06213
_cell_angle_gamma  73.06294
_cell_volume       422.46521
_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 0.65859 0.12164 0.56114 1.00000
  Dy2 Dy 0.34141 0.87836 0.43886 1.00000
  Dy3 Dy 0.65859 0.56114 0.12164 1.00000
  Dy4 Dy 0.34141 0.43886 0.87836 1.00000
  Dy5 Dy 0.83905 0.76313 0.55866 1.00000
  Dy6 Dy 0.16095 0.23687 0.44134 1.00000
  Dy7 Dy 0.83906 0.55866 0.76313 1.00000
  Dy8 Dy 0.16094 0.44134 0.23687 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 1.00000 0.82375 0.17625 1.00000
  Ho3 Ho 0.00000 0.17625 0.82375 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.79453 0.20567 0.20567 1.00000
  Sc3 Sc 0.20547 0.79433 0.79433 1.00000

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