Dy12Y2Ho

Alexandria ALEX

Alex-ID: agm005777069 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Dy12Y2Ho

Alex-ID

agm005777069

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

960.18

Å³

晶胞参数 a

6.6119

晶胞参数 b

6.6119

晶胞参数 c

24.7813

α 角

83.38

β 角

96.62

γ 角

65.14

组成

元素组成（原子分数）

组成信息

化学式

Dy12Y2Ho

24.00 · 80.0%

4.00 · 13.3%

2.00 · 6.7%

能量与稳定性

凸包上方能量

0.1177

eV/atom

形成能

0.1151

eV/atom

校正后总能量

-142.0456

原始总能量

-142.0456

电子结构

间接带隙

0.0000

直接带隙

0.0086

费米能级态密度

48.8335

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_73_spg12

分解产物

Dy5Y Dy5Ho DyY5

计算时间

2023-07-20 21:18:48.427269

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: agm005777069).

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 agm005777069
data_agm005777069
_cell_length_a     6.61194
_cell_length_b     6.61194
_cell_length_c     24.78133
_cell_angle_alpha  83.37752
_cell_angle_beta   96.62248
_cell_angle_gamma  65.14084
_cell_volume       960.17882
_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 0.60441 0.40770 0.79910 1.00000
  Dy2 Dy 0.09230 0.89559 0.79910 1.00000
  Dy3 Dy 0.89926 0.60074 0.86696 1.00000
  Dy4 Dy 0.44366 0.55587 0.92644 1.00000
  Dy5 Dy 0.00090 0.00534 0.32974 1.00000
  Dy6 Dy 0.05634 0.94413 0.07356 1.00000
  Dy7 Dy 0.66568 0.33168 0.55537 1.00000
  Dy8 Dy 0.49466 0.49910 0.32974 1.00000
  Dy9 Dy 0.39426 0.10574 0.85972 1.00000
  Dy10 Dy 0.60074 0.89926 0.13304 1.00000
  Dy11 Dy 0.17885 0.32115 0.57348 1.00000
  Dy12 Dy 0.83432 0.16832 0.44463 1.00000
  Dy13 Dy 0.00534 0.00090 0.67026 1.00000
  Dy14 Dy 0.32115 0.17885 0.42652 1.00000
  Dy15 Dy 0.10574 0.39426 0.14028 1.00000
  Dy16 Dy 0.81633 0.68367 0.42384 1.00000
  Dy17 Dy 0.68367 0.81633 0.57616 1.00000
  Dy18 Dy 0.89559 0.09230 0.20090 1.00000
  Dy19 Dy 0.16832 0.83432 0.55537 1.00000
  Dy20 Dy 0.49910 0.49466 0.67026 1.00000
  Dy21 Dy 0.94413 0.05634 0.92644 1.00000
  Dy22 Dy 0.40770 0.60441 0.20090 1.00000
  Dy23 Dy 0.33168 0.66568 0.44463 1.00000
  Dy24 Dy 0.55587 0.44366 0.07356 1.00000
  Y1 Y 0.45740 0.04260 0.27154 1.00000
  Y2 Y 0.95147 0.54853 0.27185 1.00000
  Y3 Y 0.04260 0.45740 0.72846 1.00000
  Y4 Y 0.54853 0.95147 0.72815 1.00000
  Ho1 Ho 0.49762 0.00238 0.99683 1.00000
  Ho2 Ho 0.00238 0.49762 0.00317 1.00000

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