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CaDy2CdHg4

Alexandria ALEX

Alex-ID: agm004796551 · 空间群: R-3m (#166)

基础信息

化学式
CaDy2CdHg4
Alex-ID
agm004796551
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
198.44
ų
晶胞参数 a
5.1768
Å
晶胞参数 b
5.1768
Å
晶胞参数 c
9.0573
Å
α 角
73.39
°
β 角
73.39
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaDy2CdHg4
Ca
1.00 · 12.5%
Dy
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
0.0204
eV/atom
形成能
-0.4095
eV/atom
校正后总能量
-16.8530
eV
原始总能量
-16.8530
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0260
eV
费米能级态密度
3.5045
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_337_spg166

分解产物

Ca4DyHg5 Ca3Hg4 Dy2CdHg3 DyCdHg

计算时间

2022-07-18 01:08:44.692408

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: agm004796551).

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 agm004796551
data_agm004796551
_cell_length_a     5.17684
_cell_length_b     5.17684
_cell_length_c     9.05733
_cell_angle_alpha  73.39441
_cell_angle_beta   73.39441
_cell_angle_gamma  60.00000
_cell_volume       198.43785
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.75555 0.75555 0.73334 1.00000
  Dy2 Dy 0.24445 0.24445 0.26666 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.37165 0.37165 0.88504 1.00000
  Hg2 Hg 0.87720 0.87720 0.36840 1.00000
  Hg3 Hg 0.12280 0.12280 0.63160 1.00000
  Hg4 Hg 0.62835 0.62835 0.11496 1.00000
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