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SmDyCo

Alexandria ALEX

Alex-ID: agm017752963 · 空间群: C2/m (#12)

基础信息

化学式
SmDyCo
Alex-ID
agm017752963
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
151.15
ų
晶胞参数 a
7.2460
Å
晶胞参数 b
7.2460
Å
晶胞参数 c
5.8076
Å
α 角
80.95
°
β 角
99.05
°
γ 角
149.84
°

组成

元素组成(原子分数)
组成信息
化学式
SmDyCo
Sm
2.00 · 33.3%
Dy
2.00 · 33.3%
Co
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0257
eV/atom
形成能
-0.1182
eV/atom
校正后总能量
-33.6115
eV
原始总能量
-33.6115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0308
eV
费米能级态密度
7.5256
总磁矩
-0.0020
μB

其他信息

原型 ID

ABC_8_spg63

分解产物

Dy5Co2 Sm5Co2 DyCo

计算时间

2025-04-16 14:01:27

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: agm017752963).

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 agm017752963
data_agm017752963
_cell_length_a     7.24602
_cell_length_b     7.24602
_cell_length_c     5.80755
_cell_angle_alpha  80.95170
_cell_angle_beta   99.04830
_cell_angle_gamma  149.84159
_cell_volume       151.14622
_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 0.58266 0.41734 0.28354 1.00000
  Sm2 Sm 0.41734 0.58266 0.71646 1.00000
  Dy1 Dy 0.83791 0.16209 0.17630 1.00000
  Dy2 Dy 0.16209 0.83791 0.82370 1.00000
  Co1 Co 0.23302 0.76698 0.37037 1.00000
  Co2 Co 0.76698 0.23302 0.62963 1.00000
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