DyHo(Er2Sc)2

Alexandria ALEX

Alex-ID: agm004863564 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

DyHo(Er2Sc)2

Alex-ID

agm004863564

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

466.59

Å³

晶胞参数 a

11.1482

晶胞参数 b

6.9541

晶胞参数 c

13.1360

α 角

105.34

β 角

148.06

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

DyHo(Er2Sc)2

2.00 · 12.5%

8.00 · 50.0%

4.00 · 25.0%

能量与稳定性

凸包上方能量

0.0352

eV/atom

形成能

0.0282

eV/atom

校正后总能量

-79.7424

原始总能量

-79.7424

电子结构

间接带隙

0.0000

直接带隙

0.0027

费米能级态密度

24.9592

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_448_spg2

分解产物

Dy5Er4 HoEr5 HoErSc4 DyEr5

计算时间

2023-02-08 04:32:04.082503

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: agm004863564).

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 agm004863564
data_agm004863564
_cell_length_a     11.14822
_cell_length_b     6.95408
_cell_length_c     13.13599
_cell_angle_alpha  105.33824
_cell_angle_beta   148.05737
_cell_angle_gamma  90.00382
_cell_volume       466.58504
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.99999 0.00000 1.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00001 1.00000
  Ho2 Ho 1.00000 0.50000 0.49999 1.00000
  Er1 Er 0.09073 0.66793 0.83587 1.00000
  Er2 Er 0.58689 0.16488 0.33388 1.00000
  Er3 Er 0.41311 0.83511 0.66612 1.00000
  Er4 Er 0.90929 0.33207 0.16414 1.00000
  Er5 Er 0.91062 0.83337 0.16684 1.00000
  Er6 Er 0.58682 0.66902 0.33385 1.00000
  Er7 Er 0.41318 0.33099 0.66615 1.00000
  Er8 Er 0.08938 0.16663 0.83317 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 1.00000 1.00000

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