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Pr2Y6Pu

Alexandria ALEX

Alex-ID: agm005679573 · 空间群: Cmmm (#65)

基础信息

化学式
Pr2Y6Pu
Alex-ID
agm005679573
元素数
3
位点数
18
空间群
Cmmm (#65)
晶系
orthorhombic
体积
590.18
ų
晶胞参数 a
7.4933
Å
晶胞参数 b
7.6052
Å
晶胞参数 c
12.8593
Å
α 角
126.36
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Y6Pu
Pr
4.00 · 22.2%
Y
12.00 · 66.7%
Pu
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2529
eV/atom
形成能
0.2456
eV/atom
校正后总能量
-120.9356
eV
原始总能量
-120.9356
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
29.6546
总磁矩
9.8487
μB

其他信息

原型 ID

AB2C6_2203_spg12

分解产物

Pr2Y7 PrY2 Pu

计算时间

2023-07-10 17:32:15.408629

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: agm005679573).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005679573
data_agm005679573
_cell_length_a     7.49334
_cell_length_b     7.60515
_cell_length_c     12.85935
_cell_angle_alpha  126.35696
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       590.17572
_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 0.49998 0.23458 0.23523 1.00000
  Pr2 Pr 0.99998 0.26542 0.26477 1.00000
  Pr3 Pr 0.00002 0.73458 0.73523 1.00000
  Pr4 Pr 0.50002 0.76542 0.76477 1.00000
  Y1 Y 1.00000 0.28074 0.78133 1.00000
  Y2 Y 0.26958 0.27209 0.49970 1.00000
  Y3 Y 0.23038 0.22789 0.00031 1.00000
  Y4 Y 0.73038 0.27211 0.49969 1.00000
  Y5 Y 0.76958 0.22791 0.00030 1.00000
  Y6 Y 0.50000 0.21926 0.71867 1.00000
  Y7 Y 0.00000 0.71926 0.21867 1.00000
  Y8 Y 0.73042 0.72791 0.50030 1.00000
  Y9 Y 0.76962 0.77211 0.99969 1.00000
  Y10 Y 0.26962 0.72789 0.50031 1.00000
  Y11 Y 0.23042 0.77209 0.99970 1.00000
  Y12 Y 0.50000 0.78074 0.28133 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
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