Dy16AlCd3Rh4

Alexandria ALEX

Alex-ID: agm020659949 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

Dy16AlCd3Rh4

Alex-ID

agm020659949

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

622.95

Å³

晶胞参数 a

9.5896

晶胞参数 b

9.5896

晶胞参数 c

9.5896

α 角

59.96

β 角

59.96

γ 角

59.96

组成

元素组成（原子分数）

组成信息

化学式

Dy16AlCd3Rh4

16.00 · 66.7%

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0028

eV/atom

形成能

-0.4985

eV/atom

校正后总能量

-121.5468

原始总能量

-121.5468

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.5030

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D16_19_spg160

分解产物

Dy4AlRh Dy4CdRh

计算时间

2024-09-25 12:31:12.366859

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: agm020659949).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020659949
data_agm020659949
_cell_length_a     9.58962
_cell_length_b     9.58962
_cell_length_c     9.58962
_cell_angle_alpha  59.95599
_cell_angle_beta   59.95599
_cell_angle_gamma  59.95599
_cell_volume       622.95364
_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 0.56418 0.93400 0.56418 1.00000
  Dy2 Dy 0.93400 0.56418 0.56418 1.00000
  Dy3 Dy 0.56418 0.56418 0.93400 1.00000
  Dy4 Dy 0.93674 0.56314 0.93674 1.00000
  Dy5 Dy 0.56314 0.93674 0.93674 1.00000
  Dy6 Dy 0.93674 0.93674 0.56314 1.00000
  Dy7 Dy 0.18904 0.81079 0.18904 1.00000
  Dy8 Dy 0.81079 0.18904 0.18904 1.00000
  Dy9 Dy 0.18904 0.18904 0.81079 1.00000
  Dy10 Dy 0.80841 0.19268 0.80841 1.00000
  Dy11 Dy 0.19268 0.80841 0.80841 1.00000
  Dy12 Dy 0.80841 0.80841 0.19268 1.00000
  Dy13 Dy 0.34991 0.34991 0.34991 1.00000
  Dy14 Dy 0.35169 0.35169 0.94768 1.00000
  Dy15 Dy 0.94768 0.35169 0.35169 1.00000
  Dy16 Dy 0.35169 0.94768 0.35169 1.00000
  Al1 Al 0.58074 0.58074 0.58074 1.00000
  Cd1 Cd 0.58120 0.58120 0.25898 1.00000
  Cd2 Cd 0.25898 0.58120 0.58120 1.00000
  Cd3 Cd 0.58120 0.25898 0.58120 1.00000
  Rh1 Rh 0.14283 0.14283 0.14283 1.00000
  Rh2 Rh 0.14208 0.14208 0.57257 1.00000
  Rh3 Rh 0.57257 0.14208 0.14208 1.00000
  Rh4 Rh 0.14208 0.57257 0.14208 1.00000

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