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SmDy(YHo)2

Alexandria ALEX

Alex-ID: agm004738751 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式
SmDy(YHo)2
Alex-ID
agm004738751
元素数
4
位点数
12
空间群
Pnnm (#58)
晶系
orthorhombic
体积
394.40
ų
晶胞参数 a
3.3982
Å
晶胞参数 b
6.5311
Å
晶胞参数 c
17.7707
Å
α 角
90.00
°
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
SmDy(YHo)2
Sm
2.00 · 16.7%
Dy
2.00 · 16.7%
Y
4.00 · 33.3%
Ho
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2752
eV/atom
形成能
0.2699
eV/atom
校正后总能量
-59.5822
eV
原始总能量
-59.5822
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
19.3450
总磁矩
0.0003
μB

其他信息

原型 ID

ABC2D2_304_spg58

分解产物

Sm2DyY6 Sm(DyHo3)2

计算时间

2022-07-12 05:43:42.479075

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: agm004738751).

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 agm004738751
data_agm004738751
_cell_length_a     3.39818
_cell_length_b     6.53112
_cell_length_c     17.77067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.40071
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.27466 0.31424 1.00000
  Y2 Y 0.00000 0.77466 0.18576 1.00000
  Y3 Y 0.50000 0.72534 0.68576 1.00000
  Y4 Y 0.00000 0.22534 0.81424 1.00000
  Ho1 Ho 0.50000 0.77658 0.35311 1.00000
  Ho2 Ho 0.50000 0.22342 0.64689 1.00000
  Ho3 Ho 0.00000 0.72342 0.85311 1.00000
  Ho4 Ho 0.00000 0.27658 0.14689 1.00000
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