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Pu2Pa6Ti

Alexandria ALEX

Alex-ID: agm005809031 · 空间群: P-31m (#162)

基础信息

化学式
Pu2Pa6Ti
Alex-ID
agm005809031
元素数
3
位点数
9
空间群
P-31m (#162)
晶系
trigonal
体积
210.89
ų
晶胞参数 a
3.1950
Å
晶胞参数 b
8.7303
Å
晶胞参数 c
8.7303
Å
α 角
120.00
°
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
Pu2Pa6Ti
Pu
2.00 · 22.2%
Pa
6.00 · 66.7%
Ti
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1694
eV/atom
形成能
0.1694
eV/atom
校正后总能量
-92.0265
eV
原始总能量
-92.0265
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
21.7388
总磁矩
9.0894
μB

其他信息

原型 ID

AB2C6_95_spg189

分解产物

Pu Pa Ti

计算时间

2023-07-09 20:04:19.241987

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: agm005809031).

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 agm005809031
data_agm005809031
_cell_length_a     3.19497
_cell_length_b     8.73031
_cell_length_c     8.73032
_cell_angle_alpha  120.00014
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99978
_cell_volume       210.89052
_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 0.50000 0.66667 0.33333 1.00000
  Pu2 Pu 0.50000 0.33333 0.66667 1.00000
  Pa1 Pa 0.27090 1.00000 0.33295 1.00000
  Pa2 Pa 0.27090 0.66705 0.66705 1.00000
  Pa3 Pa 0.72910 0.00000 0.66705 1.00000
  Pa4 Pa 0.72910 0.66705 0.00000 1.00000
  Pa5 Pa 0.72910 0.33295 0.33295 1.00000
  Pa6 Pa 0.27090 0.33295 1.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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