Pu(P3Ru)4

Alexandria ALEX

Alex-ID: agm006010674 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式

Pu(P3Ru)4

Alex-ID

agm006010674

元素数

位点数

空间群

Im-3 (#204)

晶系

cubic

体积

263.46

Å³

晶胞参数 a

6.9949

晶胞参数 b

6.9949

晶胞参数 c

6.9949

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Pu(P3Ru)4

1.00 · 5.9%

12.00 · 70.6%

4.00 · 23.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6153

eV/atom

校正后总能量

-126.8137

原始总能量

-126.8137

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.4898

总磁矩

4.4859

μB

其他信息

原型 ID

AB4C12_67_spg204

分解产物

Pu(P3Ru)4

计算时间

2023-08-07 16:48:26.803687

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: agm006010674).

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 agm006010674
data_agm006010674
_cell_length_a     6.99490
_cell_length_b     6.99489
_cell_length_c     6.99489
_cell_angle_alpha  109.47120
_cell_angle_beta   109.47124
_cell_angle_gamma  109.47125
_cell_volume       263.46418
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  P1 P 0.85721 0.35572 0.21293 1.00000
  P2 P 0.35572 0.49851 0.14279 1.00000
  P3 P 0.78707 0.14279 0.64428 1.00000
  P4 P 0.35572 0.21293 0.85721 1.00000
  P5 P 0.21293 0.85721 0.35572 1.00000
  P6 P 0.64428 0.50149 0.85721 1.00000
  P7 P 0.49851 0.14279 0.35572 1.00000
  P8 P 0.50149 0.85721 0.64428 1.00000
  P9 P 0.64428 0.78707 0.14279 1.00000
  P10 P 0.85721 0.64428 0.50149 1.00000
  P11 P 0.14279 0.35572 0.49851 1.00000
  P12 P 0.14279 0.64428 0.78707 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
  Ru4 Ru 0.00000 0.00000 0.50000 1.00000

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