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Sm3Dy6Sc

Alexandria ALEX

Alex-ID: agm005967775 · 空间群: C2/m (#12)

基础信息

化学式
Sm3Dy6Sc
Alex-ID
agm005967775
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
334.38
ų
晶胞参数 a
8.4042
Å
晶胞参数 b
8.8846
Å
晶胞参数 c
6.2021
Å
α 角
98.05
°
β 角
132.65
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Dy6Sc
Sm
3.00 · 30.0%
Dy
6.00 · 60.0%
Sc
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2927
eV/atom
形成能
0.2892
eV/atom
校正后总能量
-45.2322
eV
原始总能量
-45.2322
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
14.0677
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_636_spg12

分解产物

Sm3Dy5 SmDy5 Sc

计算时间

2023-09-21 15:25:28

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: agm005967775).

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 agm005967775
data_agm005967775
_cell_length_a     8.40423
_cell_length_b     8.88457
_cell_length_c     6.20215
_cell_angle_alpha  98.04771
_cell_angle_beta   132.65058
_cell_angle_gamma  90.00000
_cell_volume       334.38409
_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 0.78208 0.25757 0.56415 1.00000
  Sm2 Sm 0.21792 0.74243 0.43585 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.30374 0.35839 0.23841 1.00000
  Dy2 Dy 0.06533 0.64161 0.76159 1.00000
  Dy3 Dy 0.69626 0.64161 0.76159 1.00000
  Dy4 Dy 0.93467 0.35839 0.23841 1.00000
  Dy5 Dy 0.38355 0.13731 0.76711 1.00000
  Dy6 Dy 0.61645 0.86269 0.23289 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
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