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Dy4InHg3

Alexandria ALEX

Alex-ID: agm033676723 · 空间群: R-3m (#166)

基础信息

化学式
Dy4InHg3
Alex-ID
agm033676723
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
207.78
ų
晶胞参数 a
9.1435
Å
晶胞参数 b
9.1435
Å
晶胞参数 c
9.1435
Å
α 角
33.53
°
β 角
33.53
°
γ 角
33.53
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4InHg3
Dy
4.00 · 50.0%
In
1.00 · 12.5%
Hg
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
-0.4451
eV/atom
校正后总能量
-25.8283
eV
原始总能量
-25.8283
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
7.9347
总磁矩
0.0003
μB

其他信息

原型 ID

AB3C4_410_spg12

分解产物

Dy2InHg DyHg

计算时间

2025-01-18 09:11:30

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: agm033676723).

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 agm033676723
data_agm033676723
_cell_length_a     9.14354
_cell_length_b     9.14354
_cell_length_c     9.14354
_cell_angle_alpha  33.53328
_cell_angle_beta   33.53328
_cell_angle_gamma  33.53328
_cell_volume       207.78259
_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
  Dy1 Dy 0.62650 0.62650 0.62650 1.00000
  Dy2 Dy 0.12339 0.12339 0.12339 1.00000
  Dy3 Dy 0.87661 0.87661 0.87661 1.00000
  Dy4 Dy 0.37350 0.37350 0.37350 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.24867 0.24867 0.24867 1.00000
  Hg3 Hg 0.75133 0.75133 0.75133 1.00000
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