DyY3Er4

Alexandria ALEX

Alex-ID: agm017692644 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

DyY3Er4

Alex-ID

agm017692644

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

506.96

Å³

晶胞参数 a

6.2569

晶胞参数 b

7.2407

晶胞参数 c

11.1900

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

DyY3Er4

2.00 · 12.5%

6.00 · 37.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0062

eV/atom

形成能

0.0005

eV/atom

校正后总能量

-84.4814

原始总能量

-84.4814

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

27.4666

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_1241_spg31

分解产物

Dy5Er4 YEr5 Y5Er

计算时间

2025-01-17 01:08:40

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: agm017692644).

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 agm017692644
data_agm017692644
_cell_length_a     6.25686
_cell_length_b     7.24073
_cell_length_c     11.19003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.95517
_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 0.77384 0.87626 0.50000 1.00000
  Dy2 Dy 0.27384 0.12374 0.00000 1.00000
  Y1 Y 0.77025 0.37369 0.50000 1.00000
  Y2 Y 0.10675 0.37380 0.25068 1.00000
  Y3 Y 0.60675 0.62620 0.24932 1.00000
  Y4 Y 0.27025 0.62631 0.00000 1.00000
  Y5 Y 0.60675 0.62620 0.75068 1.00000
  Y6 Y 0.10675 0.37380 0.74932 1.00000
  Er1 Er 0.27496 0.12307 0.50000 1.00000
  Er2 Er 0.27141 0.62681 0.50000 1.00000
  Er3 Er 0.10545 0.87620 0.25088 1.00000
  Er4 Er 0.60545 0.12380 0.24912 1.00000
  Er5 Er 0.77141 0.37319 0.00000 1.00000
  Er6 Er 0.77496 0.87693 0.00000 1.00000
  Er7 Er 0.60545 0.12380 0.75088 1.00000
  Er8 Er 0.10545 0.87620 0.74912 1.00000

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