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Pu4Pa2Sn3

Alexandria ALEX

Alex-ID: agm005673363 · 空间群: P-1 (#2)

基础信息

化学式
Pu4Pa2Sn3
Alex-ID
agm005673363
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
440.04
ų
晶胞参数 a
5.4959
Å
晶胞参数 b
8.6806
Å
晶胞参数 c
9.7009
Å
α 角
73.09
°
β 角
83.73
°
γ 角
89.33
°

组成

元素组成(原子分数)
组成信息
化学式
Pu4Pa2Sn3
Pu
8.00 · 44.4%
Pa
4.00 · 22.2%
Sn
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0454
eV/atom
形成能
-0.2419
eV/atom
校正后总能量
-181.0212
eV
原始总能量
-181.0212
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
39.2402
总磁矩
21.8694
μB

其他信息

原型 ID

A2B3C4_1066_spg15

分解产物

Pa7Sn Pu2Sn PuSn

计算时间

2023-06-29 08:22:47.047937

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: agm005673363).

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 agm005673363
data_agm005673363
_cell_length_a     5.49593
_cell_length_b     8.68062
_cell_length_c     9.70091
_cell_angle_alpha  73.08537
_cell_angle_beta   83.72905
_cell_angle_gamma  89.32559
_cell_volume       440.04285
_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 0.57931 0.08749 0.83223 1.00000
  Pu2 Pu 0.93268 0.16343 0.94744 1.00000
  Pu3 Pu 0.42069 0.91251 0.16777 1.00000
  Pu4 Pu 0.06732 0.83657 0.05256 1.00000
  Pu5 Pu 0.23360 0.75470 0.49447 1.00000
  Pu6 Pu 0.27539 0.50493 0.27463 1.00000
  Pu7 Pu 0.76640 0.24530 0.50553 1.00000
  Pu8 Pu 0.72461 0.49507 0.72537 1.00000
  Pa1 Pa 0.61315 0.83200 0.61267 1.00000
  Pa2 Pa 0.89916 0.42024 0.16060 1.00000
  Pa3 Pa 0.38685 0.16800 0.38733 1.00000
  Pa4 Pa 0.10085 0.57976 0.83940 1.00000
  Sn1 Sn 0.09694 0.97648 0.70758 1.00000
  Sn2 Sn 0.42041 0.30481 0.03976 1.00000
  Sn3 Sn 0.90306 0.02352 0.29242 1.00000
  Sn4 Sn 0.57959 0.69519 0.96024 1.00000
  Sn5 Sn 0.24345 0.36035 0.62687 1.00000
  Sn6 Sn 0.75655 0.63965 0.37313 1.00000
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