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SmDy2HoCd4

Alexandria ALEX

Alex-ID: agm033770720 · 空间群: R-3m (#166)

基础信息

化学式
SmDy2HoCd4
Alex-ID
agm033770720
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
212.53
ų
晶胞参数 a
9.1945
Å
晶胞参数 b
9.1945
Å
晶胞参数 c
9.1945
Å
α 角
33.64
°
β 角
33.64
°
γ 角
33.64
°

组成

元素组成(原子分数)
组成信息
化学式
SmDy2HoCd4
Sm
1.00 · 12.5%
Dy
2.00 · 25.0%
Ho
1.00 · 12.5%
Cd
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0104
eV/atom
形成能
-0.3042
eV/atom
校正后总能量
-24.6377
eV
原始总能量
-24.6377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
11.4049
总磁矩
0.7391
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

DyHoCd2 SmDyCd2

计算时间

2024-12-16 14:01:16

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: agm033770720).

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 agm033770720
data_agm033770720
_cell_length_a     9.19455
_cell_length_b     9.19455
_cell_length_c     9.19455
_cell_angle_alpha  33.64226
_cell_angle_beta   33.64226
_cell_angle_gamma  33.64226
_cell_volume       212.53152
_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
  Dy1 Dy 0.24920 0.24920 0.24920 1.00000
  Dy2 Dy 0.75080 0.75080 0.75080 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62397 0.62397 0.62397 1.00000
  Cd2 Cd 0.12581 0.12581 0.12581 1.00000
  Cd3 Cd 0.87419 0.87419 0.87419 1.00000
  Cd4 Cd 0.37603 0.37603 0.37603 1.00000
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