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YbCd2InHg2

Alexandria ALEX

Alex-ID: agm078992391 · 空间群: P-3m1 (#164)

基础信息

化学式
YbCd2InHg2
Alex-ID
agm078992391
元素数
4
位点数
6
空间群
P-3m1 (#164)
晶系
trigonal
体积
148.68
ų
晶胞参数 a
5.0468
Å
晶胞参数 b
5.0468
Å
晶胞参数 c
6.7403
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
YbCd2InHg2
Yb
1.00 · 16.7%
Cd
2.00 · 33.3%
In
1.00 · 16.7%
Hg
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0290
eV/atom
形成能
-0.2321
eV/atom
校正后总能量
-8.2571
eV
原始总能量
-8.2571
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
16.7216
总磁矩
-0.2434
μB

其他信息

原型 ID

ABC2D2_308_spg164

分解产物

Cd4In3 YbCd6 YbIn3 YbHg3

计算时间

2025-04-13 21:33:26

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: agm078992391).

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 agm078992391
data_agm078992391
_cell_length_a     5.04683
_cell_length_b     5.04683
_cell_length_c     6.74027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       148.67751
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.33333 0.66667 0.28620 1.00000
  Cd2 Cd 0.66667 0.33333 0.71380 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.33333 0.66667 0.79158 1.00000
  Hg2 Hg 0.66667 0.33333 0.20842 1.00000
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