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Dy5Si2Ge5

Alexandria ALEX

Alex-ID: agm005650737 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Dy5Si2Ge5
Alex-ID
agm005650737
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
259.97
ų
晶胞参数 a
4.0856
Å
晶胞参数 b
7.5970
Å
晶胞参数 c
8.9352
Å
α 角
87.74
°
β 角
76.78
°
γ 角
74.40
°

组成

元素组成（原子分数）
组成信息
化学式
Dy5Si2Ge5
Dy
5.00 · 41.7%
Si
2.00 · 16.7%
Ge
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0698
eV/atom
形成能
-0.6969
eV/atom
校正后总能量
-65.3142
eV
原始总能量
-65.3142
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
5.2923
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_19_spg12

分解产物

Dy3Ge4 Dy10Si17 DyGe

计算时间

2023-06-19 06:57:29.802376

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: agm005650737).

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 agm005650737
data_agm005650737
_cell_length_a     4.08556
_cell_length_b     7.59698
_cell_length_c     8.93522
_cell_angle_alpha  87.73668
_cell_angle_beta   76.78411
_cell_angle_gamma  74.40155
_cell_volume       259.97016
_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
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.68456 0.70105 0.92984 1.00000
  Dy3 Dy 0.36766 0.92532 0.33935 1.00000
  Dy4 Dy 0.63234 0.07468 0.66065 1.00000
  Dy5 Dy 0.31544 0.29895 0.07016 1.00000
  Si1 Si 0.38221 0.47686 0.75872 1.00000
  Si2 Si 0.61779 0.52314 0.24128 1.00000
  Ge1 Ge 0.72020 0.21689 0.34272 1.00000
  Ge2 Ge 0.94420 0.29953 0.81206 1.00000
  Ge3 Ge 0.05580 0.70047 0.18794 1.00000
  Ge4 Ge 0.27981 0.78311 0.65728 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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