La5Pr3Y2

Alexandria ALEX

Alex-ID: agm005604753 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

La5Pr3Y2

Alex-ID

agm005604753

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

726.34

Å³

晶胞参数 a

10.3594

晶胞参数 b

10.3808

晶胞参数 c

9.3061

α 角

108.65

β 角

108.55

γ 角

115.31

组成

元素组成（原子分数）

组成信息

化学式

La5Pr3Y2

10.00 · 50.0%

6.00 · 30.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1513

eV/atom

形成能

0.1419

eV/atom

校正后总能量

-100.9917

原始总能量

-100.9917

电子结构

间接带隙

0.0000

直接带隙

0.0023

费米能级态密度

34.0485

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_281_spg15

分解产物

LaPr La2Pr LaY2

计算时间

2023-06-25 15:29:17.609221

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: agm005604753).

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 agm005604753
data_agm005604753
_cell_length_a     10.35944
_cell_length_b     10.38080
_cell_length_c     9.30606
_cell_angle_alpha  108.65235
_cell_angle_beta   108.55317
_cell_angle_gamma  115.30605
_cell_volume       726.33667
_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
  La1 La 0.22929 0.47929 0.95859 1.00000
  La2 La 0.77071 0.52071 0.04141 1.00000
  La3 La 0.97915 0.72915 0.45832 1.00000
  La4 La 0.47653 0.22653 0.45306 1.00000
  La5 La 0.02085 0.27085 0.54168 1.00000
  La6 La 0.52347 0.77347 0.54694 1.00000
  La7 La 0.87565 0.63083 0.75221 1.00000
  La8 La 0.12435 0.36917 0.24779 1.00000
  La9 La 0.37655 0.12137 0.75220 1.00000
  La10 La 0.62345 0.87863 0.24780 1.00000
  Pr1 Pr 0.26866 0.01866 0.03732 1.00000
  Pr2 Pr 0.73134 0.98134 0.96268 1.00000
  Pr3 Pr 0.53098 0.47154 0.25022 1.00000
  Pr4 Pr 0.46902 0.52846 0.74978 1.00000
  Pr5 Pr 0.21924 0.77868 0.25023 1.00000
  Pr6 Pr 0.78076 0.22132 0.74977 1.00000
  Y1 Y 0.97248 0.03101 0.75251 1.00000
  Y2 Y 0.02752 0.96899 0.24749 1.00000
  Y3 Y 0.28004 0.72150 0.75252 1.00000
  Y4 Y 0.71996 0.27850 0.24748 1.00000

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