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Sm2Dy(Y2Er)2

Alexandria ALEX

Alex-ID: agm004558482 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Dy(Y2Er)2
Alex-ID
agm004558482
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
289.69
ų
晶胞参数 a
3.5995
Å
晶胞参数 b
9.5158
Å
晶胞参数 c
9.5646
Å
α 角
115.28
°
β 角
90.00
°
γ 角
100.90
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Dy(Y2Er)2
Sm
2.00 · 22.2%
Dy
1.00 · 11.1%
Y
4.00 · 44.4%
Er
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0142
eV/atom
形成能
0.0079
eV/atom
校正后总能量
-48.9574
eV
原始总能量
-48.9574
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.5552
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C2D4_214_spg12

分解产物

Sm(DyEr3)2 Sm2DyY6 SmY2

计算时间

2022-06-19 23:14:42.366798

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: agm004558482).

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 agm004558482
data_agm004558482
_cell_length_a     3.59949
_cell_length_b     9.51581
_cell_length_c     9.56461
_cell_angle_alpha  115.27601
_cell_angle_beta   90.00000
_cell_angle_gamma  100.90213
_cell_volume       289.69021
_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 0.85144 0.70287 0.33242 1.00000
  Sm2 Sm 0.14856 0.29713 0.66758 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.81506 0.63012 0.66791 1.00000
  Y2 Y 0.18494 0.36988 0.33209 1.00000
  Y3 Y 0.51859 0.03718 0.33204 1.00000
  Y4 Y 0.48141 0.96282 0.66796 1.00000
  Er1 Er 0.33327 0.66655 0.99960 1.00000
  Er2 Er 0.66673 0.33345 0.00040 1.00000
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