Sm(DyEr6)2

Alexandria ALEX

Alex-ID: agm005804891 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Sm(DyEr6)2

Alex-ID

agm005804891

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

938.07

Å³

晶胞参数 a

6.5535

晶胞参数 b

6.5535

晶胞参数 c

24.6520

α 角

83.33

β 角

83.33

γ 角

114.86

组成

元素组成（原子分数）

组成信息

化学式

Sm(DyEr6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.1214

eV/atom

形成能

0.1166

eV/atom

校正后总能量

-133.8730

原始总能量

-133.8730

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

47.2685

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C12_73_spg12

分解产物

Sm2Er7 Sm(DyEr3)2 DyEr5

计算时间

2023-07-18 10:42:49.735568

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: agm005804891).

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 agm005804891
data_agm005804891
_cell_length_a     6.55353
_cell_length_b     6.55351
_cell_length_c     24.65200
_cell_angle_alpha  83.33121
_cell_angle_beta   83.33050
_cell_angle_gamma  114.85650
_cell_volume       938.06768
_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 0.49974 0.99974 0.00020 1.00000
  Sm2 Sm 0.00026 0.50026 0.99980 1.00000
  Dy1 Dy 0.54657 0.04657 0.27221 1.00000
  Dy2 Dy 0.04448 0.54449 0.27205 1.00000
  Dy3 Dy 0.95343 0.45343 0.72779 1.00000
  Dy4 Dy 0.45552 0.95551 0.72795 1.00000
  Er1 Er 0.40263 0.40181 0.79793 1.00000
  Er2 Er 0.90181 0.90262 0.79793 1.00000
  Er3 Er 0.55677 0.55652 0.92476 1.00000
  Er4 Er 0.10376 0.60376 0.86169 1.00000
  Er5 Er 0.00282 0.00057 0.33107 1.00000
  Er6 Er 0.39624 0.89624 0.13831 1.00000
  Er7 Er 0.81667 0.31665 0.57498 1.00000
  Er8 Er 0.50056 0.50283 0.33107 1.00000
  Er9 Er 0.05652 0.05677 0.92476 1.00000
  Er10 Er 0.94323 0.94348 0.07524 1.00000
  Er11 Er 0.33168 0.33491 0.55478 1.00000
  Er12 Er 0.68333 0.18335 0.42502 1.00000
  Er13 Er 0.99944 0.99717 0.66893 1.00000
  Er14 Er 0.16832 0.16509 0.44522 1.00000
  Er15 Er 0.44348 0.44323 0.07524 1.00000
  Er16 Er 0.66506 0.66835 0.44522 1.00000
  Er17 Er 0.83494 0.83165 0.55478 1.00000
  Er18 Er 0.09737 0.09819 0.20207 1.00000
  Er19 Er 0.32162 0.82160 0.57263 1.00000
  Er20 Er 0.49718 0.49943 0.66893 1.00000
  Er21 Er 0.60326 0.10326 0.86219 1.00000
  Er22 Er 0.59819 0.59738 0.20207 1.00000
  Er23 Er 0.17838 0.67840 0.42737 1.00000
  Er24 Er 0.89674 0.39674 0.13781 1.00000

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