导航

HEAS Data Platform · 材料科学计算数据库

Y5Si5Ge2

Alexandria ALEX

Alex-ID: agm005659640 · 空间群: C2/m (#12)

基础信息

化学式
Y5Si5Ge2
Alex-ID
agm005659640
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
255.43
ų
晶胞参数 a
4.0632
Å
晶胞参数 b
7.5057
Å
晶胞参数 c
8.9349
Å
α 角
87.00
°
β 角
76.86
°
γ 角
74.30
°

组成

元素组成(原子分数)
组成信息
化学式
Y5Si5Ge2
Y
5.00 · 41.7%
Si
5.00 · 41.7%
Ge
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1378
eV/atom
形成能
-0.6225
eV/atom
校正后总能量
-76.1348
eV
原始总能量
-76.1348
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
6.1705
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_19_spg12

分解产物

Y3Ge4 Y10Si17 YSi

计算时间

2023-06-19 07:04:36.285952

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: agm005659640).

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 agm005659640
data_agm005659640
_cell_length_a     4.06319
_cell_length_b     7.50572
_cell_length_c     8.93486
_cell_angle_alpha  87.00471
_cell_angle_beta   76.85723
_cell_angle_gamma  74.29568
_cell_volume       255.43281
_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
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.68156 0.70784 0.92903 1.00000
  Y3 Y 0.36676 0.92685 0.33963 1.00000
  Y4 Y 0.63324 0.07315 0.66037 1.00000
  Y5 Y 0.31844 0.29216 0.07097 1.00000
  Si1 Si 0.72112 0.21536 0.34239 1.00000
  Si2 Si 0.94498 0.28909 0.82094 1.00000
  Si3 Si 0.05502 0.71091 0.17906 1.00000
  Si4 Si 0.27888 0.78464 0.65761 1.00000
  Si5 Si 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.38404 0.47343 0.75849 1.00000
  Ge2 Ge 0.61596 0.52657 0.24151 1.00000
获取直接链接