Pr(DyHo6)2

Alexandria ALEX

Alex-ID: agm005807668 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pr(DyHo6)2

Alex-ID

agm005807668

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

953.25

Å³

晶胞参数 a

6.5887

晶胞参数 b

6.5887

晶胞参数 c

24.7922

α 角

96.67

β 角

96.67

γ 角

114.89

组成

元素组成（原子分数）

组成信息

化学式

Pr(DyHo6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.1160

eV/atom

形成能

0.1129

eV/atom

校正后总能量

-134.4809

原始总能量

-134.4809

电子结构

间接带隙

0.0000

直接带隙

0.0096

费米能级态密度

46.4370

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_73_spg12

分解产物

PrDyHo4 Dy2Ho7 PrHo8

计算时间

2023-07-17 22:25:35.259725

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: agm005807668).

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 agm005807668
data_agm005807668
_cell_length_a     6.58865
_cell_length_b     6.58865
_cell_length_c     24.79215
_cell_angle_alpha  96.66949
_cell_angle_beta   96.66949
_cell_angle_gamma  114.89194
_cell_volume       953.24523
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 1.00000 0.50000 1.00000 1.00000
  Dy1 Dy 0.45370 0.95370 0.27272 1.00000
  Dy2 Dy 0.95370 0.45370 0.27272 1.00000
  Dy3 Dy 0.04630 0.54630 0.72728 1.00000
  Dy4 Dy 0.54630 0.04630 0.72728 1.00000
  Ho1 Ho 0.59828 0.59829 0.79732 1.00000
  Ho2 Ho 0.09829 0.09828 0.79732 1.00000
  Ho3 Ho 0.94372 0.94372 0.92424 1.00000
  Ho4 Ho 0.39674 0.89674 0.86113 1.00000
  Ho5 Ho 0.99707 0.99706 0.33107 1.00000
  Ho6 Ho 0.10326 0.60326 0.13887 1.00000
  Ho7 Ho 0.68259 0.18259 0.57389 1.00000
  Ho8 Ho 0.49706 0.49707 0.33107 1.00000
  Ho9 Ho 0.44372 0.44372 0.92424 1.00000
  Ho10 Ho 0.55628 0.55628 0.07576 1.00000
  Ho11 Ho 0.16797 0.16797 0.55492 1.00000
  Ho12 Ho 0.81741 0.31741 0.42611 1.00000
  Ho13 Ho 0.00294 0.00293 0.66893 1.00000
  Ho14 Ho 0.33203 0.33203 0.44508 1.00000
  Ho15 Ho 0.05628 0.05628 0.07576 1.00000
  Ho16 Ho 0.83203 0.83203 0.44508 1.00000
  Ho17 Ho 0.66797 0.66797 0.55492 1.00000
  Ho18 Ho 0.90172 0.90171 0.20268 1.00000
  Ho19 Ho 0.18258 0.68258 0.57389 1.00000
  Ho20 Ho 0.50293 0.50294 0.66893 1.00000
  Ho21 Ho 0.89674 0.39674 0.86113 1.00000
  Ho22 Ho 0.40171 0.40172 0.20268 1.00000
  Ho23 Ho 0.31742 0.81742 0.42611 1.00000
  Ho24 Ho 0.60326 0.10326 0.13887 1.00000

获取直接链接