Sm4Dy9Er11

Alexandria ALEX

Alex-ID: agm005751125 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Sm4Dy9Er11

Alex-ID

agm005751125

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

759.55

Å³

晶胞参数 a

3.6671

晶胞参数 b

14.9882

晶胞参数 c

14.9882

α 角

112.78

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

Sm4Dy9Er11

4.00 · 16.7%

9.00 · 37.5%

11.00 · 45.8%

能量与稳定性

凸包上方能量

0.0610

eV/atom

形成能

0.0555

eV/atom

校正后总能量

-109.1863

原始总能量

-109.1863

电子结构

间接带隙

0.0000

直接带隙

0.0181

费米能级态密度

29.8732

总磁矩

-0.0072

μB

其他信息

原型 ID

A4B9C11_8_spg65

分解产物

Sm(DyEr3)2 Sm2DyEr6 SmDy5

计算时间

2023-07-11 08:22:45.781431

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: agm005751125).

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 agm005751125
data_agm005751125
_cell_length_a     3.66711
_cell_length_b     14.98817
_cell_length_c     14.98818
_cell_angle_alpha  112.77834
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       759.54992
_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
  Sm1 Sm 0.50000 0.55388 0.75478 1.00000
  Sm2 Sm 0.50000 0.44612 0.24522 1.00000
  Sm3 Sm 0.50000 0.75478 0.55388 1.00000
  Sm4 Sm 0.50000 0.24522 0.44612 1.00000
  Dy1 Dy 0.50000 0.63340 0.16249 1.00000
  Dy2 Dy 0.50000 0.36660 0.83751 1.00000
  Dy3 Dy 0.50000 0.16249 0.63340 1.00000
  Dy4 Dy 0.50000 0.83751 0.36660 1.00000
  Dy5 Dy 0.50000 0.78753 0.93333 1.00000
  Dy6 Dy 0.50000 0.21247 0.06667 1.00000
  Dy7 Dy 0.50000 0.93333 0.78753 1.00000
  Dy8 Dy 0.50000 0.06667 0.21247 1.00000
  Dy9 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.59278 0.95518 1.00000
  Er2 Er 0.00000 0.40722 0.04482 1.00000
  Er3 Er 0.00000 0.95518 0.59278 1.00000
  Er4 Er 0.00000 0.04482 0.40722 1.00000
  Er5 Er 0.00000 0.63516 0.36484 1.00000
  Er6 Er 0.00000 0.36484 0.63516 1.00000
  Er7 Er 0.00000 0.84068 0.15932 1.00000
  Er8 Er 0.00000 0.15932 0.84068 1.00000
  Er9 Er 0.00000 0.00000 0.00000 1.00000
  Er10 Er 0.00000 0.71179 0.71179 1.00000
  Er11 Er 0.00000 0.28821 0.28821 1.00000

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