Dy3Ho6Cd

Alexandria ALEX

Alex-ID: agm003574751 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Dy3Ho6Cd

Alex-ID

agm003574751

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

611.59

Å³

晶胞参数 a

9.2184

晶胞参数 b

8.4330

晶胞参数 c

8.4330

α 角

111.11

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Dy3Ho6Cd

6.00 · 30.0%

12.00 · 60.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.1493

eV/atom

形成能

0.0814

eV/atom

校正后总能量

-82.7845

原始总能量

-82.7844

电子结构

间接带隙

0.0000

直接带隙

0.0063

费米能级态密度

25.4587

总磁矩

0.0005

μB

其他信息

原型 ID

AB3C6_384_spg36

分解产物

DyHoCd Dy5Ho Dy2Ho7

计算时间

2022-03-28 10:11:56.136266

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: agm003574751).

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 agm003574751
data_agm003574751
_cell_length_a     9.21839
_cell_length_b     8.43303
_cell_length_c     8.43303
_cell_angle_alpha  111.10740
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       611.59085
_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 0.44252 0.96730 0.67735 1.00000
  Dy2 Dy 0.94252 0.67735 0.96730 1.00000
  Dy3 Dy 0.44824 0.52530 0.47470 1.00000
  Dy4 Dy 0.94824 0.47470 0.52530 1.00000
  Dy5 Dy 0.94252 0.03270 0.32265 1.00000
  Dy6 Dy 0.44252 0.32265 0.03270 1.00000
  Ho1 Ho 0.09696 0.87861 0.71867 1.00000
  Ho2 Ho 0.59696 0.71867 0.87861 1.00000
  Ho3 Ho 0.25572 0.52590 0.82600 1.00000
  Ho4 Ho 0.75572 0.82600 0.52590 1.00000
  Ho5 Ho 0.28268 0.93179 0.06821 1.00000
  Ho6 Ho 0.66567 0.30304 0.69696 1.00000
  Ho7 Ho 0.16567 0.69696 0.30304 1.00000
  Ho8 Ho 0.78268 0.06821 0.93179 1.00000
  Ho9 Ho 0.25572 0.17400 0.47410 1.00000
  Ho10 Ho 0.75572 0.47410 0.17400 1.00000
  Ho11 Ho 0.09696 0.28133 0.12139 1.00000
  Ho12 Ho 0.59696 0.12139 0.28133 1.00000
  Cd1 Cd 0.99836 0.24958 0.75042 1.00000
  Cd2 Cd 0.49836 0.75042 0.24958 1.00000

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