Dy2Y2Ho4Er

Alexandria ALEX

Alex-ID: agm024884529 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Dy2Y2Ho4Er

Alex-ID

agm024884529

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

282.43

Å³

晶胞参数 a

9.4666

晶胞参数 b

9.4666

晶胞参数 c

9.4713

α 角

64.55

β 角

115.45

γ 角

158.28

组成

元素组成（原子分数）

组成信息

化学式

Dy2Y2Ho4Er

2.00 · 22.2%

4.00 · 44.4%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0048

eV/atom

形成能

0.0004

eV/atom

校正后总能量

-45.0067

原始总能量

-45.0067

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.5291

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4_0_spg12

分解产物

Dy2Ho5Er2 Y5Er Dy2Ho7 Dy5Ho

计算时间

2025-02-06 18:34:36

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: agm024884529).

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 agm024884529
data_agm024884529
_cell_length_a     9.46662
_cell_length_b     9.46662
_cell_length_c     9.47125
_cell_angle_alpha  64.54501
_cell_angle_beta   115.45499
_cell_angle_gamma  158.28041
_cell_volume       282.42735
_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 0.85235 0.14765 0.33567 1.00000
  Dy2 Dy 0.14765 0.85235 0.66433 1.00000
  Y1 Y 0.33394 0.66606 0.99976 1.00000
  Y2 Y 0.66606 0.33394 0.00024 1.00000
  Ho1 Ho 0.81475 0.18525 0.66550 1.00000
  Ho2 Ho 0.18525 0.81475 0.33450 1.00000
  Ho3 Ho 0.51865 0.48135 0.33301 1.00000
  Ho4 Ho 0.48135 0.51865 0.66699 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000

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