PrY3(AlNi2)4

Alexandria ALEX

Alex-ID: agm050181612 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

PrY3(AlNi2)4

Alex-ID

agm050181612

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

276.17

Å³

晶胞参数 a

18.7012

晶胞参数 b

18.7012

晶胞参数 c

18.7012

α 角

12.73

β 角

12.73

γ 角

12.73

组成

元素组成（原子分数）

组成信息

化学式

PrY3(AlNi2)4

1.00 · 6.3%

3.00 · 18.8%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0037

eV/atom

形成能

-0.5549

eV/atom

校正后总能量

-94.3047

原始总能量

-94.3047

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.5063

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D8_18_spg12

分解产物

PrAlNi2 PrAl3Ni2 Y3(AlNi3)2

计算时间

2025-01-19 14:50:09

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: agm050181612).

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 agm050181612
data_agm050181612
_cell_length_a     18.70117
_cell_length_b     18.70117
_cell_length_c     18.70117
_cell_angle_alpha  12.73000
_cell_angle_beta   12.73000
_cell_angle_gamma  12.73000
_cell_volume       276.16826
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.24869 0.24869 0.24869 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.75131 0.75131 0.75131 1.00000
  Al1 Al 0.87441 0.87441 0.87441 1.00000
  Al2 Al 0.12559 0.12559 0.12559 1.00000
  Al3 Al 0.37755 0.37755 0.37755 1.00000
  Al4 Al 0.62245 0.62245 0.62245 1.00000
  Ni1 Ni 0.19882 0.19882 0.19882 1.00000
  Ni2 Ni 0.45013 0.45013 0.45013 1.00000
  Ni3 Ni 0.70142 0.70142 0.70142 1.00000
  Ni4 Ni 0.94782 0.94782 0.94782 1.00000
  Ni5 Ni 0.80118 0.80118 0.80118 1.00000
  Ni6 Ni 0.05218 0.05218 0.05218 1.00000
  Ni7 Ni 0.29858 0.29858 0.29858 1.00000
  Ni8 Ni 0.54987 0.54987 0.54987 1.00000

获取直接链接