Pu2SnAu3

Alexandria ALEX

Alex-ID: agm005635554 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

Pu2SnAu3

Alex-ID

agm005635554

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

147.96

Å³

晶胞参数 a

3.6346

晶胞参数 b

4.5027

晶胞参数 c

9.4926

α 角

103.72

β 角

101.04

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pu2SnAu3

2.00 · 33.3%

1.00 · 16.7%

3.00 · 50.0%

能量与稳定性

凸包上方能量

0.1575

eV/atom

形成能

-0.3295

eV/atom

校正后总能量

-44.4761

原始总能量

-44.4761

电子结构

间接带隙

0.0000

直接带隙

0.0020

费米能级态密度

24.9261

总磁矩

11.1476

μB

其他信息

原型 ID

AB2C3_55_spg44

分解产物

Pu2SnAu3

计算时间

2023-08-25 02:57:47.332417

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: agm005635554).

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 agm005635554
data_agm005635554
_cell_length_a     3.63464
_cell_length_b     4.50270
_cell_length_c     9.49262
_cell_angle_alpha  103.71947
_cell_angle_beta   101.03716
_cell_angle_gamma  90.00000
_cell_volume       147.96124
_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 0.12525 0.12525 0.25051 1.00000
  Pu2 Pu 0.86996 0.36996 0.73992 1.00000
  Sn1 Sn 0.46157 0.96157 0.92315 1.00000
  Au1 Au 0.69382 0.69382 0.38763 1.00000
  Au2 Au 0.54275 0.54275 0.08549 1.00000
  Au3 Au 0.30665 0.80665 0.61330 1.00000

获取直接链接