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Sm(DyS3)2

Alexandria ALEX

Alex-ID: agm097429146 · 空间群: Cm (#8)

基础信息

化学式
Sm(DyS3)2
Alex-ID
agm097429146
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
224.44
ų
晶胞参数 a
4.0074
Å
晶胞参数 b
5.4472
Å
晶胞参数 c
10.7531
Å
α 角
104.61
°
β 角
81.44
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Sm(DyS3)2
Sm
1.00 · 11.1%
Dy
2.00 · 22.2%
S
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1236
eV/atom
形成能
-2.0507
eV/atom
校正后总能量
-57.1520
eV
原始总能量
-53.1713
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.3341
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_4310_spg2

分解产物

SmS2 Dy10S19 DyS9

计算时间

2025-04-07 07:11:35

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: agm097429146).

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 agm097429146
data_agm097429146
_cell_length_a     4.00745
_cell_length_b     5.44721
_cell_length_c     10.75310
_cell_angle_alpha  104.60893
_cell_angle_beta   81.44246
_cell_angle_gamma  89.98410
_cell_volume       224.44050
_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 0.63178 0.35947 0.30166 1.00000
  Dy1 Dy 0.83178 0.16630 0.91450 1.00000
  Dy2 Dy 0.03507 0.97468 0.53331 1.00000
  S1 S 0.61653 0.69697 0.97726 1.00000
  S2 S 0.05552 0.45290 0.48948 1.00000
  S3 S 0.20564 0.26197 0.10777 1.00000
  S4 S 0.05203 0.63417 0.85216 1.00000
  S5 S 0.60799 0.88545 0.35395 1.00000
  S6 S 0.46366 0.06809 0.71990 1.00000
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