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Y2Ge5Os2Pd

Alexandria ALEX

Alex-ID: agm038892913 · 空间群: C2/c (#15)

基础信息

化学式
Y2Ge5Os2Pd
Alex-ID
agm038892913
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
369.51
ų
晶胞参数 a
8.3937
Å
晶胞参数 b
8.3937
Å
晶胞参数 c
5.9808
Å
α 角
70.96
°
β 角
70.96
°
γ 角
93.73
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Ge5Os2Pd
Y
4.00 · 20.0%
Ge
10.00 · 50.0%
Os
4.00 · 20.0%
Pd
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-0.5392
eV/atom
校正后总能量
-138.1145
eV
原始总能量
-138.1145
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0925
eV
费米能级态密度
8.1753
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Y3(GePd)4 Y2Ge5Os3 Ge2Os Y5(Ge7Os2)2

计算时间

2024-11-14 18:07:22.057723

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: agm038892913).

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 agm038892913
data_agm038892913
_cell_length_a     8.39367
_cell_length_b     8.39367
_cell_length_c     5.98083
_cell_angle_alpha  70.95763
_cell_angle_beta   70.95763
_cell_angle_gamma  93.73111
_cell_volume       369.51418
_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 0.59258 0.86684 0.76704 1.00000
  Y2 Y 0.13316 0.40742 0.73296 1.00000
  Y3 Y 0.40742 0.13316 0.23296 1.00000
  Y4 Y 0.86684 0.59258 0.26704 1.00000
  Ge1 Ge 0.27274 0.07576 0.82163 1.00000
  Ge2 Ge 0.92424 0.72726 0.67837 1.00000
  Ge3 Ge 0.72726 0.92424 0.17837 1.00000
  Ge4 Ge 0.07576 0.27274 0.32163 1.00000
  Ge5 Ge 0.48484 0.51516 0.75000 1.00000
  Ge6 Ge 0.51516 0.48484 0.25000 1.00000
  Ge7 Ge 0.79545 0.20455 0.75000 1.00000
  Ge8 Ge 0.20455 0.79545 0.25000 1.00000
  Ge9 Ge 0.23119 0.76881 0.75000 1.00000
  Ge10 Ge 0.76881 0.23119 0.25000 1.00000
  Os1 Os 0.54783 0.25998 0.63098 1.00000
  Os2 Os 0.74002 0.45217 0.86902 1.00000
  Os3 Os 0.45217 0.74002 0.36902 1.00000
  Os4 Os 0.25998 0.54783 0.13098 1.00000
  Pd1 Pd 0.00269 0.99731 0.75000 1.00000
  Pd2 Pd 0.99731 0.00269 0.25000 1.00000
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