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Ce(Dy2Ho)6

Alexandria ALEX

Alex-ID: agm006116024 · 空间群: R-3m (#166)

基础信息

化学式
Ce(Dy2Ho)6
Alex-ID
agm006116024
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
620.18
ų
晶胞参数 a
8.6582
Å
晶胞参数 b
8.6582
Å
晶胞参数 c
8.6582
Å
α 角
99.31
°
β 角
99.31
°
γ 角
99.31
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(Dy2Ho)6
Ce
1.00 · 5.3%
Dy
12.00 · 63.2%
Ho
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.2181
eV/atom
形成能
0.2150
eV/atom
校正后总能量
-84.5648
eV
原始总能量
-84.5648
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
36.0111
总磁矩
1.6033
μB

其他信息

原型 ID

AB6C12_40_spg148

分解产物

Dy5Ho Dy2Ho7 Ce

计算时间

2023-08-25 15:31:15.056798

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: agm006116024).

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 agm006116024
data_agm006116024
_cell_length_a     8.65825
_cell_length_b     8.65825
_cell_length_c     8.65825
_cell_angle_alpha  99.31205
_cell_angle_beta   99.31205
_cell_angle_gamma  99.31204
_cell_volume       620.18348
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.75699 0.24301 0.50000 1.00000
  Dy2 Dy 0.35121 0.07863 0.35121 1.00000
  Dy3 Dy 0.35121 0.35121 0.07863 1.00000
  Dy4 Dy 0.92137 0.64879 0.64879 1.00000
  Dy5 Dy 0.64879 0.64879 0.92137 1.00000
  Dy6 Dy 0.64879 0.92137 0.64879 1.00000
  Dy7 Dy 0.50000 0.75699 0.24301 1.00000
  Dy8 Dy 0.24301 0.50000 0.75699 1.00000
  Dy9 Dy 0.24301 0.75699 0.50000 1.00000
  Dy10 Dy 0.50000 0.24301 0.75699 1.00000
  Dy11 Dy 0.75699 0.50000 0.24301 1.00000
  Dy12 Dy 0.07863 0.35121 0.35121 1.00000
  Ho1 Ho 0.89672 0.33712 0.89672 1.00000
  Ho2 Ho 0.89672 0.89672 0.33712 1.00000
  Ho3 Ho 0.33712 0.89672 0.89672 1.00000
  Ho4 Ho 0.10328 0.10328 0.66288 1.00000
  Ho5 Ho 0.10328 0.66288 0.10328 1.00000
  Ho6 Ho 0.66288 0.10328 0.10328 1.00000
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