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Pu(BRu)2

Alexandria ALEX

Alex-ID: agm002201003 · 空间群: C2/c (#15)

基础信息

化学式
Pu(BRu)2
Alex-ID
agm002201003
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
137.26
ų
晶胞参数 a
5.9810
Å
晶胞参数 b
5.9810
Å
晶胞参数 c
5.6889
Å
α 角
106.56
°
β 角
106.56
°
γ 角
122.86
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(BRu)2
Ru
4.00 · 40.0%
B
4.00 · 40.0%
Pu
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0838
eV/atom
形成能
-0.2966
eV/atom
校正后总能量
-95.4434
eV
原始总能量
-95.4434
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
19.2017
总磁矩
10.2523
μB

其他信息

原型 ID

AB2C2_216_spg15

分解产物

Pu(BRu)4 PuB2Ru PuRu

计算时间

2023-03-27 18:22:17.349308

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: agm002201003).

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 agm002201003
data_agm002201003
_cell_length_a     5.98102
_cell_length_b     5.98102
_cell_length_c     5.68893
_cell_angle_alpha  106.56274
_cell_angle_beta   106.56274
_cell_angle_gamma  122.86002
_cell_volume       137.25675
_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
  Ru1 Ru 0.51943 0.08161 0.19799 1.00000
  Ru2 Ru 0.91839 0.48057 0.80201 1.00000
  Ru3 Ru 0.33160 0.26942 0.69797 1.00000
  Ru4 Ru 0.73058 0.66840 0.30203 1.00000
  B1 B 0.87000 0.13000 0.50000 1.00000
  B2 B 0.55447 0.44553 0.50000 1.00000
  B3 B 0.69554 0.30446 0.00000 1.00000
  B4 B 0.37999 0.62001 0.00000 1.00000
  Pu1 Pu 0.28594 0.71406 0.50000 1.00000
  Pu2 Pu 0.96405 0.03595 0.00000 1.00000
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