Dy2Y12Er

Alexandria ALEX

Alex-ID: agm005776235 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Dy2Y12Er

Alex-ID

agm005776235

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

992.30

Å³

晶胞参数 a

6.6884

晶胞参数 b

6.6884

晶胞参数 c

24.6675

α 角

90.01

β 角

90.00

γ 角

115.94

组成

元素组成（原子分数）

组成信息

化学式

Dy2Y12Er

4.00 · 13.3%

24.00 · 80.0%

2.00 · 6.7%

能量与稳定性

凸包上方能量

0.1808

eV/atom

形成能

0.1756

eV/atom

校正后总能量

-177.3851

原始总能量

-177.3851

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

58.1502

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C12_76_spg47

分解产物

Dy5Y DyY5 Y5Er

计算时间

2023-07-20 23:02:40.687984

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: agm005776235).

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 agm005776235
data_agm005776235
_cell_length_a     6.68836
_cell_length_b     6.68835
_cell_length_c     24.66753
_cell_angle_alpha  90.00954
_cell_angle_beta   90.00071
_cell_angle_gamma  115.94086
_cell_volume       992.30071
_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 0.50006 0.00005 0.26682 1.00000
  Dy2 Dy 0.00007 0.50006 0.26687 1.00000
  Dy3 Dy 0.99994 0.49995 0.73318 1.00000
  Dy4 Dy 0.49993 0.99994 0.73313 1.00000
  Y1 Y 0.50000 0.49993 0.80132 1.00000
  Y2 Y 0.99991 0.00001 0.80132 1.00000
  Y3 Y 0.74998 0.75000 0.92347 1.00000
  Y4 Y 0.24993 0.74995 0.87239 1.00000
  Y5 Y 0.00009 0.00007 0.32561 1.00000
  Y6 Y 0.25007 0.75005 0.12761 1.00000
  Y7 Y 0.75047 0.25037 0.58745 1.00000
  Y8 Y 0.50006 0.50010 0.32561 1.00000
  Y9 Y 0.24999 0.24999 0.92346 1.00000
  Y10 Y 0.75002 0.75000 0.07653 1.00000
  Y11 Y 0.25065 0.24904 0.56215 1.00000
  Y12 Y 0.74953 0.24963 0.41255 1.00000
  Y13 Y 0.99994 0.99990 0.67439 1.00000
  Y14 Y 0.24935 0.25096 0.43785 1.00000
  Y15 Y 0.25001 0.25001 0.07654 1.00000
  Y16 Y 0.75084 0.74947 0.43784 1.00000
  Y17 Y 0.74916 0.75053 0.56216 1.00000
  Y18 Y 0.00000 0.00007 0.19868 1.00000
  Y19 Y 0.24944 0.74934 0.58743 1.00000
  Y20 Y 0.49991 0.49993 0.67439 1.00000
  Y21 Y 0.74997 0.24999 0.87242 1.00000
  Y22 Y 0.50009 0.49999 0.19868 1.00000
  Y23 Y 0.25056 0.75066 0.41257 1.00000
  Y24 Y 0.75003 0.25001 0.12758 1.00000
  Er1 Er 0.49990 0.99999 0.00002 1.00000
  Er2 Er 0.00010 0.50001 0.99998 1.00000

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