Dy2YEr5

Alexandria ALEX

Alex-ID: agm017908098 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Dy2YEr5

Alex-ID

agm017908098

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

989.70

Å³

晶胞参数 a

7.0855

晶胞参数 b

11.4047

晶胞参数 c

12.2476

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Dy2YEr5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0121

eV/atom

形成能

0.0070

eV/atom

校正后总能量

-153.7156

原始总能量

-153.7156

电子结构

间接带隙

0.0000

直接带隙

0.0039

费米能级态密度

45.2661

总磁矩

-0.0003

μB

其他信息

原型 ID

AB2C5_256_spg55

分解产物

Dy5Er4 YEr5 Y5Er

计算时间

2025-02-26 06:39:34

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: agm017908098).

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 agm017908098
data_agm017908098
_cell_length_a     7.08549
_cell_length_b     11.40467
_cell_length_c     12.24758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       989.69846
_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 0.00000 0.24986 0.08334 1.00000
  Dy2 Dy 0.00000 0.75014 0.91666 1.00000
  Dy3 Dy 0.00000 0.74986 0.41666 1.00000
  Dy4 Dy 0.00000 0.25014 0.58334 1.00000
  Dy5 Dy 0.24939 0.50000 0.00000 1.00000
  Dy6 Dy 0.75061 0.00000 0.50000 1.00000
  Dy7 Dy 0.75061 0.50000 0.00000 1.00000
  Dy8 Dy 0.24939 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.25025 0.58364 1.00000
  Y2 Y 0.50000 0.74975 0.41636 1.00000
  Y3 Y 0.50000 0.75025 0.91636 1.00000
  Y4 Y 0.50000 0.24975 0.08364 1.00000
  Er1 Er 0.24940 0.24978 0.83356 1.00000
  Er2 Er 0.24940 0.75022 0.16644 1.00000
  Er3 Er 0.75060 0.74978 0.66644 1.00000
  Er4 Er 0.75060 0.25022 0.33356 1.00000
  Er5 Er 0.75060 0.75022 0.16644 1.00000
  Er6 Er 0.75060 0.24978 0.83356 1.00000
  Er7 Er 0.24940 0.25022 0.33356 1.00000
  Er8 Er 0.24940 0.74978 0.66644 1.00000
  Er9 Er 0.50000 0.99984 0.75030 1.00000
  Er10 Er 0.50000 0.00016 0.24970 1.00000
  Er11 Er 0.50000 0.49984 0.74970 1.00000
  Er12 Er 0.50000 0.50016 0.25030 1.00000
  Er13 Er 0.00000 0.99974 0.75031 1.00000
  Er14 Er 0.00000 0.00026 0.24969 1.00000
  Er15 Er 0.00000 0.49974 0.74969 1.00000
  Er16 Er 0.00000 0.50026 0.25031 1.00000
  Er17 Er 0.24938 0.00000 0.00000 1.00000
  Er18 Er 0.75062 0.50000 0.50000 1.00000
  Er19 Er 0.75062 0.00000 0.00000 1.00000
  Er20 Er 0.24938 0.50000 0.50000 1.00000

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