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Pu2ScB2Ru5

Alexandria ALEX

Alex-ID: agm005134128 · 空间群: P4/mbm (#127)

基础信息

化学式
Pu2ScB2Ru5
Alex-ID
agm005134128
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
296.88
ų
晶胞参数 a
3.1226
Å
晶胞参数 b
9.7507
Å
晶胞参数 c
9.7507
Å
α 角
90.00
°
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
Pu2ScB2Ru5
Pu
4.00 · 20.0%
Sc
2.00 · 10.0%
B
4.00 · 20.0%
Ru
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0375
eV/atom
形成能
-0.3775
eV/atom
校正后总能量
-197.0081
eV
原始总能量
-197.0081
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
35.5822
总磁矩
15.2835
μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

Sc2B4Ru5 PuRu PuRu2

计算时间

2022-07-14 14:41:22.516707

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: agm005134128).

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 agm005134128
data_agm005134128
_cell_length_a     3.12262
_cell_length_b     9.75065
_cell_length_c     9.75065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.88404
_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 0.67696 0.17696 1.00000
  Pu2 Pu 0.00000 0.32304 0.82304 1.00000
  Pu3 Pu 0.00000 0.17696 0.32304 1.00000
  Pu4 Pu 0.00000 0.82304 0.67696 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12126 0.62126 1.00000
  B2 B 0.00000 0.87874 0.37874 1.00000
  B3 B 0.00000 0.62126 0.87874 1.00000
  B4 B 0.00000 0.37874 0.12126 1.00000
  Ru1 Ru 0.50000 0.22357 0.07059 1.00000
  Ru2 Ru 0.50000 0.77643 0.92941 1.00000
  Ru3 Ru 0.50000 0.07059 0.77643 1.00000
  Ru4 Ru 0.50000 0.72357 0.42941 1.00000
  Ru5 Ru 0.50000 0.92941 0.22357 1.00000
  Ru6 Ru 0.50000 0.27643 0.57059 1.00000
  Ru7 Ru 0.50000 0.57059 0.72357 1.00000
  Ru8 Ru 0.50000 0.42941 0.27643 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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