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Yb6Hg

Alexandria ALEX

Alex-ID: agm005406541 · 空间群: Im-3m (#229)

基础信息

化学式
Yb6Hg
Alex-ID
agm005406541
元素数
2
位点数
7
空间群
Im-3m (#229)
晶系
cubic
体积
610.98
ų
晶胞参数 a
9.2587
Å
晶胞参数 b
9.2587
Å
晶胞参数 c
9.2587
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Yb6Hg
Yb
6.00 · 85.7%
Hg
1.00 · 14.3%

能量与稳定性

凸包上方能量
1.0684
eV/atom
形成能
0.8857
eV/atom
校正后总能量
-3.3167
eV
原始总能量
-3.3167
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0444
eV
费米能级态密度
109.4470
总磁矩
0.9167
μB

其他信息

原型 ID

AB6_105_spg229

分解产物

Yb2Hg Yb

计算时间

2022-12-15 20:26:12.867501

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: agm005406541).

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 agm005406541
data_agm005406541
_cell_length_a     9.25867
_cell_length_b     9.25867
_cell_length_c     9.25867
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       610.97577
_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
  Yb1 Yb 0.25000 0.75000 0.50000 1.00000
  Yb2 Yb 0.50000 0.75000 0.25000 1.00000
  Yb3 Yb 0.25000 0.50000 0.75000 1.00000
  Yb4 Yb 0.75000 0.25000 0.50000 1.00000
  Yb5 Yb 0.50000 0.25000 0.75000 1.00000
  Yb6 Yb 0.75000 0.50000 0.25000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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