Yb3Fe3Ge2Pd

Alexandria ALEX

Alex-ID: agm002272082 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Yb3Fe3Ge2Pd

Alex-ID

agm002272082

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

169.99

Å³

晶胞参数 a

4.4773

晶胞参数 b

6.6211

晶胞参数 c

6.6211

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Yb3Fe3Ge2Pd

2.00 · 22.2%

3.00 · 33.3%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.2322

eV/atom

形成能

-0.2865

eV/atom

校正后总能量

-46.9719

原始总能量

-46.9719

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

25.9718

总磁矩

8.0141

μB

其他信息

原型 ID

AB2C3D3_47_spg189

分解产物

Yb2GePd2 Yb2Ge YbGe Fe

计算时间

2023-03-25 11:29:42.729823

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: agm002272082).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm002272082
data_agm002272082
_cell_length_a     4.47729
_cell_length_b     6.62114
_cell_length_c     6.62114
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.98535
_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
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Yb1 Yb 0.00000 1.00000 0.57087 1.00000
  Yb2 Yb 0.00000 0.57087 1.00000 1.00000
  Yb3 Yb 0.00000 0.42913 0.42913 1.00000
  Fe1 Fe 0.50000 0.78635 0.78635 1.00000
  Fe2 Fe 0.50000 0.21365 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.21365 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000

获取直接链接