Pu2Sn3

Alexandria ALEX

Alex-ID: agm005287670 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

Pu2Sn3

Alex-ID

agm005287670

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

554.85

Å³

晶胞参数 a

11.9664

晶胞参数 b

11.9664

晶胞参数 c

11.9664

α 角

145.22

β 角

145.22

γ 角

50.01

组成

元素组成（原子分数）

组成信息

化学式

Pu2Sn3

8.00 · 40.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.2709

eV/atom

形成能

-0.1116

eV/atom

校正后总能量

-164.9220

原始总能量

-164.9220

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

63.6602

总磁矩

48.1550

μB

其他信息

原型 ID

A2B3_3296_spg141

分解产物

PuSn2 PuSn

计算时间

2023-05-08 15:14:26.793485

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: agm005287670).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005287670
data_agm005287670
_cell_length_a     11.96643
_cell_length_b     11.96643
_cell_length_c     11.96643
_cell_angle_alpha  145.22089
_cell_angle_beta   145.22089
_cell_angle_gamma  50.00546
_cell_volume       554.84991
_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 0.51392 0.29321 0.22070 1.00000
  Pu2 Pu 0.07251 0.29321 0.77930 1.00000
  Pu3 Pu 0.04321 0.32251 0.27930 1.00000
  Pu4 Pu 0.67749 0.95679 0.72070 1.00000
  Pu5 Pu 0.23608 0.95679 0.27930 1.00000
  Pu6 Pu 0.04321 0.76392 0.72070 1.00000
  Pu7 Pu 0.70679 0.92749 0.22070 1.00000
  Pu8 Pu 0.70679 0.48608 0.77930 1.00000
  Sn1 Sn 0.08949 0.80366 0.28583 1.00000
  Sn2 Sn 0.51783 0.80366 0.71417 1.00000
  Sn3 Sn 0.55366 0.76783 0.21417 1.00000
  Sn4 Sn 0.23217 0.44634 0.78583 1.00000
  Sn5 Sn 0.66051 0.44634 0.21417 1.00000
  Sn6 Sn 0.55366 0.33949 0.78583 1.00000
  Sn7 Sn 0.19634 0.48217 0.28583 1.00000
  Sn8 Sn 0.19634 0.91051 0.71417 1.00000
  Sn9 Sn 0.37500 0.12500 0.25000 1.00000
  Sn10 Sn 0.87500 0.12500 0.75000 1.00000
  Sn11 Sn 0.87500 0.12500 0.25000 1.00000
  Sn12 Sn 0.87500 0.62500 0.75000 1.00000

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