Pr3Dy5Sc2

Alexandria ALEX

Alex-ID: agm005625762 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pr3Dy5Sc2

Alex-ID

agm005625762

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

626.23

Å³

晶胞参数 a

9.3447

晶胞参数 b

9.3532

晶胞参数 c

11.1864

α 角

126.58

β 角

126.61

γ 角

64.67

组成

元素组成（原子分数）

组成信息

化学式

Pr3Dy5Sc2

6.00 · 30.0%

10.00 · 50.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0480

eV/atom

形成能

0.0461

eV/atom

校正后总能量

-99.1460

原始总能量

-99.1460

电子结构

间接带隙

0.0000

直接带隙

0.0149

费米能级态密度

29.6704

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_281_spg15

分解产物

Pr PrDy5 Sc

计算时间

2023-06-25 12:45:48.590371

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: agm005625762).

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 agm005625762
data_agm005625762
_cell_length_a     9.34468
_cell_length_b     9.35319
_cell_length_c     11.18643
_cell_angle_alpha  126.58348
_cell_angle_beta   126.60836
_cell_angle_gamma  64.66892
_cell_volume       626.23306
_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 0.17929 0.92436 0.95179 1.00000
  Pr2 Pr 0.82071 0.07564 0.04821 1.00000
  Pr3 Pr 0.76911 0.53121 0.35095 1.00000
  Pr4 Pr 0.23089 0.46879 0.64905 1.00000
  Pr5 Pr 0.97331 0.72861 0.15120 1.00000
  Pr6 Pr 0.02669 0.27139 0.84880 1.00000
  Dy1 Dy 0.32678 0.57479 0.05420 1.00000
  Dy2 Dy 0.67322 0.42521 0.94580 1.00000
  Dy3 Dy 0.07569 0.82531 0.55183 1.00000
  Dy4 Dy 0.57435 0.32185 0.54680 1.00000
  Dy5 Dy 0.92431 0.17469 0.44817 1.00000
  Dy6 Dy 0.42565 0.67815 0.45320 1.00000
  Dy7 Dy 0.86789 0.62758 0.74848 1.00000
  Dy8 Dy 0.13211 0.37242 0.25152 1.00000
  Dy9 Dy 0.38090 0.11737 0.74938 1.00000
  Dy10 Dy 0.61910 0.88263 0.25062 1.00000
  Sc1 Sc 0.71518 0.97712 0.64382 1.00000
  Sc2 Sc 0.28482 0.02288 0.35618 1.00000
  Sc3 Sc 0.52330 0.77724 0.85043 1.00000
  Sc4 Sc 0.47670 0.22276 0.14957 1.00000

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