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Pu3Sn2Rh3

Alexandria ALEX

Alex-ID: agm005576809 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Pu3Sn2Rh3
Alex-ID
agm005576809
元素数
3
位点数
16
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
339.41
ų
晶胞参数 a
5.9747
Å
晶胞参数 b
8.0992
Å
晶胞参数 c
8.0992
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
Pu3Sn2Rh3
Pu
6.00 · 37.5%
Sn
4.00 · 25.0%
Rh
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1128
eV/atom
形成能
-0.4693
eV/atom
校正后总能量
-153.6206
eV
原始总能量
-153.6206
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
42.3380
总磁矩
32.6711
μB

其他信息

原型 ID

A2B3C3_5_spg193

分解产物

PuSnRh Pu2SnRh2

计算时间

2023-06-06 04:58:31.180719

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: agm005576809).

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 agm005576809
data_agm005576809
_cell_length_a     5.97467
_cell_length_b     8.09921
_cell_length_c     8.09921
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.41381
_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 0.75000 0.25916 0.00000 1.00000
  Pu2 Pu 0.75000 0.74084 0.74084 1.00000
  Pu3 Pu 0.75000 0.00000 0.25916 1.00000
  Pu4 Pu 0.25000 0.74084 1.00000 1.00000
  Pu5 Pu 0.25000 0.25916 0.25916 1.00000
  Pu6 Pu 0.25000 0.00000 0.74084 1.00000
  Sn1 Sn 0.00000 0.33333 0.66667 1.00000
  Sn2 Sn 0.50000 0.66667 0.33333 1.00000
  Sn3 Sn 0.00000 0.66667 0.33333 1.00000
  Sn4 Sn 0.50000 0.33333 0.66667 1.00000
  Rh1 Rh 0.75000 0.59881 1.00000 1.00000
  Rh2 Rh 0.75000 0.40119 0.40119 1.00000
  Rh3 Rh 0.75000 0.00000 0.59881 1.00000
  Rh4 Rh 0.25000 0.40119 0.00000 1.00000
  Rh5 Rh 0.25000 0.59881 0.59881 1.00000
  Rh6 Rh 0.25000 0.00000 0.40119 1.00000
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