SmDy2HoAg4

Alexandria ALEX

Alex-ID: agm017490432 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

SmDy2HoAg4

Alex-ID

agm017490432

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

194.73

Å³

晶胞参数 a

8.9545

晶胞参数 b

8.9545

晶胞参数 c

8.9545

α 角

33.49

β 角

33.49

γ 角

33.49

组成

元素组成（原子分数）

组成信息

化学式

SmDy2HoAg4

1.00 · 12.5%

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0030

eV/atom

形成能

-0.3114

eV/atom

校正后总能量

-32.4061

原始总能量

-32.4061

电子结构

间接带隙

0.0000

直接带隙

0.0208

费米能级态密度

4.4907

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

Sm4DyAg5 SmHo4Ag5 SmDy4Ag5

计算时间

2024-11-03 07:25:34.669356

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: agm017490432).

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 agm017490432
data_agm017490432
_cell_length_a     8.95452
_cell_length_b     8.95452
_cell_length_c     8.95452
_cell_angle_alpha  33.49228
_cell_angle_beta   33.49228
_cell_angle_gamma  33.49228
_cell_volume       194.72699
_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 0.75066 0.75066 0.75066 1.00000
  Dy2 Dy 0.24934 0.24934 0.24934 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.12639 0.12639 0.12639 1.00000
  Ag2 Ag 0.37689 0.37689 0.37689 1.00000
  Ag3 Ag 0.87361 0.87361 0.87361 1.00000
  Ag4 Ag 0.62311 0.62311 0.62311 1.00000

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