Pr12Y7Sc

Alexandria ALEX

Alex-ID: agm005774952 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Pr12Y7Sc

Alex-ID

agm005774952

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

706.48

Å³

晶胞参数 a

6.2672

晶胞参数 b

11.5987

晶胞参数 c

11.5987

α 角

116.83

β 角

100.38

γ 角

100.38

组成

元素组成（原子分数）

组成信息

化学式

Pr12Y7Sc

12.00 · 60.0%

7.00 · 35.0%

1.00 · 5.0%

能量与稳定性

凸包上方能量

0.2057

eV/atom

形成能

0.2008

eV/atom

校正后总能量

-104.9632

原始总能量

-104.9632

电子结构

间接带隙

0.0000

直接带隙

0.0134

费米能级态密度

29.2257

总磁矩

0.0000

μB

其他信息

原型 ID

AB7C12_35_spg166

分解产物

Pr PrY2 Sc

计算时间

2023-07-16 09:51:06.359866

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: agm005774952).

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 agm005774952
data_agm005774952
_cell_length_a     6.26720
_cell_length_b     11.59867
_cell_length_c     11.59867
_cell_angle_alpha  116.82964
_cell_angle_beta   100.37633
_cell_angle_gamma  100.37633
_cell_volume       706.47749
_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 0.08853 0.58793 0.17598 1.00000
  Pr2 Pr 0.08745 0.17598 0.58805 1.00000
  Pr3 Pr 0.58120 0.64665 0.00025 1.00000
  Pr4 Pr 0.41905 0.00025 0.35360 1.00000
  Pr5 Pr 0.49940 0.41195 0.58793 1.00000
  Pr6 Pr 0.06545 0.64640 0.64665 1.00000
  Pr7 Pr 0.93455 0.35360 0.35335 1.00000
  Pr8 Pr 0.50060 0.58805 0.41207 1.00000
  Pr9 Pr 0.58095 0.99975 0.64640 1.00000
  Pr10 Pr 0.41880 0.35335 0.99975 1.00000
  Pr11 Pr 0.91255 0.82402 0.41195 1.00000
  Pr12 Pr 0.91147 0.41207 0.82402 1.00000
  Y1 Y 0.12129 0.75957 0.00025 1.00000
  Y2 Y 0.87895 0.00025 0.24068 1.00000
  Y3 Y 0.63827 0.75932 0.75957 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.36173 0.24068 0.24043 1.00000
  Y6 Y 0.12105 0.99975 0.75932 1.00000
  Y7 Y 0.87871 0.24043 0.99975 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000

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