Y2BePd6

Alexandria ALEX

Alex-ID: agm005777323 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Y2BePd6

Alex-ID

agm005777323

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

151.05

Å³

晶胞参数 a

5.9805

晶胞参数 b

5.9805

晶胞参数 c

5.9787

α 角

59.95

β 角

59.95

γ 角

59.96

组成

元素组成（原子分数）

组成信息

化学式

Y2BePd6

2.00 · 22.2%

1.00 · 11.1%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8737

eV/atom

校正后总能量

-55.6721

原始总能量

-55.6721

电子结构

间接带隙

0.0000

直接带隙

0.0038

费米能级态密度

2.1501

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_545_spg225

分解产物

Y2BePd6

计算时间

2023-07-06 11:39:00.813834

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: agm005777323).

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 agm005777323
data_agm005777323
_cell_length_a     5.98053
_cell_length_b     5.98053
_cell_length_c     5.97867
_cell_angle_alpha  59.95223
_cell_angle_beta   59.95223
_cell_angle_gamma  59.96290
_cell_volume       151.05428
_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 0.24997 0.24997 0.24986 1.00000
  Y2 Y 0.75003 0.75003 0.75014 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.23853 0.23853 0.76124 1.00000
  Pd2 Pd 0.23850 0.76141 0.23855 1.00000
  Pd3 Pd 0.76150 0.23859 0.76145 1.00000
  Pd4 Pd 0.76141 0.23850 0.23855 1.00000
  Pd5 Pd 0.23859 0.76150 0.76145 1.00000
  Pd6 Pd 0.76147 0.76147 0.23876 1.00000

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