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SmDy3(TmSe3)2

Alexandria ALEX

Alex-ID: agm034304593 · 空间群: C2/m (#12)

基础信息

化学式
SmDy3(TmSe3)2
Alex-ID
agm034304593
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
286.73
ų
晶胞参数 a
9.0968
Å
晶胞参数 b
9.0968
Å
晶胞参数 c
8.1736
Å
α 角
77.28
°
β 角
102.72
°
γ 角
154.20
°

组成

元素组成(原子分数)
组成信息
化学式
SmDy3(TmSe3)2
Sm
1.00 · 8.3%
Dy
3.00 · 25.0%
Tm
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0122
eV/atom
形成能
-1.7275
eV/atom
校正后总能量
-69.1517
eV
原始总能量
-69.1517
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0525
eV
费米能级态密度
5.8659
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_125_spg2

分解产物

SmTmSe2 DyTmSe2 SmDy4Se5

计算时间

2025-01-19 07:00:59

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: agm034304593).

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 agm034304593
data_agm034304593
_cell_length_a     9.09683
_cell_length_b     9.09683
_cell_length_c     8.17364
_cell_angle_alpha  77.28055
_cell_angle_beta   102.71945
_cell_angle_gamma  154.20452
_cell_volume       286.73011
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83889 0.16111 0.66687 1.00000
  Dy3 Dy 0.16111 0.83889 0.33313 1.00000
  Tm1 Tm 0.83631 0.16369 0.16975 1.00000
  Tm2 Tm 0.16369 0.83631 0.83025 1.00000
  Se1 Se 0.32843 0.67157 0.40974 1.00000
  Se2 Se 0.66948 0.33052 0.08108 1.00000
  Se3 Se 0.67157 0.32843 0.59026 1.00000
  Se4 Se 0.00274 0.99726 0.75759 1.00000
  Se5 Se 0.99726 0.00274 0.24241 1.00000
  Se6 Se 0.33052 0.66948 0.91892 1.00000
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