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Pu5In3Ru

Alexandria ALEX

Alex-ID: agm072248786 · 空间群: P1 (#1)

基础信息

化学式
Pu5In3Ru
Alex-ID
agm072248786
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
213.15
ų
晶胞参数 a
6.0615
Å
晶胞参数 b
6.1407
Å
晶胞参数 c
6.5258
Å
α 角
85.74
°
β 角
84.91
°
γ 角
117.31
°

组成

元素组成(原子分数)
组成信息
化学式
Pu5In3Ru
Pu
5.00 · 55.6%
In
3.00 · 33.3%
Ru
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1364
eV/atom
形成能
-0.0232
eV/atom
校正后总能量
-89.4533
eV
原始总能量
-89.4533
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
29.6597
总磁矩
-5.0240
μB

其他信息

原型 ID

AB3C5_342_spg1

分解产物

PuIn Pu2InRu Pu

计算时间

2024-09-25 00:58:01.624721

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: agm072248786).

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 agm072248786
data_agm072248786
_cell_length_a     6.06152
_cell_length_b     6.14069
_cell_length_c     6.52583
_cell_angle_alpha  85.74021
_cell_angle_beta   84.91452
_cell_angle_gamma  117.31363
_cell_volume       213.15144
_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 0.61176 0.95433 0.43884 1.00000
  Pu2 Pu 0.29976 0.10368 0.19511 1.00000
  Pu3 Pu 0.52384 0.88724 0.82964 1.00000
  Pu4 Pu 0.68343 0.53155 0.09059 1.00000
  Pu5 Pu 0.15180 0.48855 0.79288 1.00000
  In1 In 0.13935 0.51307 0.28818 1.00000
  In2 In 0.63211 0.43763 0.60236 1.00000
  In3 In 0.06987 0.95907 0.69236 1.00000
  Ru1 Ru 0.88553 0.09313 0.07130 1.00000
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