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Sm2Dy2Er2Zn

Alexandria ALEX

Alex-ID: agm017247622 · 空间群: I4/mmm (#139)

基础信息

化学式
Sm2Dy2Er2Zn
Alex-ID
agm017247622
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
206.69
ų
晶胞参数 a
3.5788
Å
晶胞参数 b
3.5788
Å
晶胞参数 c
16.3356
Å
α 角
83.71
°
β 角
96.29
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Dy2Er2Zn
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Er
2.00 · 28.6%
Zn
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0326
eV/atom
形成能
-0.0702
eV/atom
校正后总能量
-29.5499
eV
原始总能量
-29.5499
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
8.8724
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C2D2_117_spg119

分解产物

Sm3Dy5 Er2Zn Sm

计算时间

2025-06-06 16:51:05

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: agm017247622).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm017247622
data_agm017247622
_cell_length_a     3.57878
_cell_length_b     3.57878
_cell_length_c     16.33564
_cell_angle_alpha  83.70902
_cell_angle_beta   96.29098
_cell_angle_gamma  89.96858
_cell_volume       206.69203
_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 0.94269 0.05731 0.38571 1.00000
  Sm2 Sm 0.05731 0.94269 0.61429 1.00000
  Dy1 Dy 0.78835 0.21165 0.07691 1.00000
  Dy2 Dy 0.21165 0.78835 0.92309 1.00000
  Er1 Er 0.63613 0.36387 0.77188 1.00000
  Er2 Er 0.36387 0.63613 0.22812 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
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