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Pu(Ti3Nb)2

Alexandria ALEX

Alex-ID: agm005686012 · 空间群: C2/c (#15)

基础信息

化学式
Pu(Ti3Nb)2
Alex-ID
agm005686012
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
323.42
ų
晶胞参数 a
5.3417
Å
晶胞参数 b
9.9383
Å
晶胞参数 c
9.9383
Å
α 角
105.43
°
β 角
117.87
°
γ 角
117.87
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(Ti3Nb)2
Pu
2.00 · 11.1%
Ti
12.00 · 66.7%
Nb
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2436
eV/atom
形成能
0.2389
eV/atom
校正后总能量
-159.3809
eV
原始总能量
-159.3809
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
28.4988
总磁矩
8.3950
μB

其他信息

原型 ID

AB2C6_3433_spg15

分解产物

TiNb7 Pu Ti

计算时间

2023-07-09 20:42:43.792460

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: agm005686012).

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 agm005686012
data_agm005686012
_cell_length_a     5.34170
_cell_length_b     9.93829
_cell_length_c     9.93829
_cell_angle_alpha  105.43114
_cell_angle_beta   117.87257
_cell_angle_gamma  117.87256
_cell_volume       323.41644
_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 0.25000 0.77450 0.22550 1.00000
  Pu2 Pu 0.75000 0.22550 0.77450 1.00000
  Ti1 Ti 0.34564 0.20803 0.45914 1.00000
  Ti2 Ti 0.15436 0.54086 0.79197 1.00000
  Ti3 Ti 0.65436 0.79197 0.54086 1.00000
  Ti4 Ti 0.84564 0.45914 0.20803 1.00000
  Ti5 Ti 0.89128 0.12026 0.55195 1.00000
  Ti6 Ti 0.60872 0.44805 0.87974 1.00000
  Ti7 Ti 0.10872 0.87974 0.44805 1.00000
  Ti8 Ti 0.39128 0.55195 0.12026 1.00000
  Ti9 Ti 0.03079 0.09903 0.92493 1.00000
  Ti10 Ti 0.46921 0.07507 0.90097 1.00000
  Ti11 Ti 0.96921 0.90097 0.07507 1.00000
  Ti12 Ti 0.53079 0.92493 0.09903 1.00000
  Nb1 Nb 0.32425 0.36648 0.28943 1.00000
  Nb2 Nb 0.17575 0.71057 0.63352 1.00000
  Nb3 Nb 0.67575 0.63352 0.71057 1.00000
  Nb4 Nb 0.82425 0.28943 0.36648 1.00000
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