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DyY2CdHg4

Alexandria ALEX

Alex-ID: agm017113761 · 空间群: R-3m (#166)

基础信息

化学式
DyY2CdHg4
Alex-ID
agm017113761
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
199.28
ų
晶胞参数 a
5.1553
Å
晶胞参数 b
5.1553
Å
晶胞参数 c
9.1788
Å
α 角
73.40
°
β 角
106.60
°
γ 角
120.08
°

组成

元素组成(原子分数)
组成信息
化学式
DyY2CdHg4
Dy
1.00 · 12.5%
Y
2.00 · 25.0%
Cd
1.00 · 12.5%
Hg
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0118
eV/atom
形成能
-0.4136
eV/atom
校正后总能量
-23.2057
eV
原始总能量
-23.2057
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
3.9153
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_367_spg23

分解产物

Y2CdHg3 DyY5Hg6 Dy2CdHg3

计算时间

2025-01-19 11:31:45

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: agm017113761).

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 agm017113761
data_agm017113761
_cell_length_a     5.15527
_cell_length_b     5.15527
_cell_length_c     9.17878
_cell_angle_alpha  73.39776
_cell_angle_beta   106.60224
_cell_angle_gamma  120.07996
_cell_volume       199.27986
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.24267 0.75733 0.72732 1.00000
  Y2 Y 0.75733 0.24267 0.27268 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.63077 0.36923 0.89415 1.00000
  Hg2 Hg 0.12164 0.87836 0.36625 1.00000
  Hg3 Hg 0.87836 0.12164 0.63375 1.00000
  Hg4 Hg 0.36923 0.63077 0.10585 1.00000
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