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Pu(Sn3Pt)4

Alexandria ALEX

Alex-ID: agm006010048 · 空间群: Im-3 (#204)

基础信息

化学式
Pu(Sn3Pt)4
Alex-ID
agm006010048
元素数
3
位点数
17
空间群
Im-3 (#204)
晶系
cubic
体积
428.92
ų
晶胞参数 a
8.2287
Å
晶胞参数 b
8.2287
Å
晶胞参数 c
8.2287
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(Sn3Pt)4
Pu
1.00 · 5.9%
Sn
12.00 · 70.6%
Pt
4.00 · 23.5%

能量与稳定性

凸包上方能量
0.0516
eV/atom
形成能
-0.3468
eV/atom
校正后总能量
-92.6134
eV
原始总能量
-92.6133
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
16.9385
总磁矩
5.7059
μB

其他信息

原型 ID

AB4C12_67_spg204

分解产物

Sn4Pt Sn2Pt PuSn3

计算时间

2023-08-07 17:05:51.025312

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: agm006010048).

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 agm006010048
data_agm006010048
_cell_length_a     8.22874
_cell_length_b     8.22873
_cell_length_c     8.22873
_cell_angle_alpha  109.47116
_cell_angle_beta   109.47132
_cell_angle_gamma  109.47135
_cell_volume       428.91995
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.84292 0.34182 0.18474 1.00000
  Sn2 Sn 0.34182 0.49889 0.15708 1.00000
  Sn3 Sn 0.81526 0.15708 0.65818 1.00000
  Sn4 Sn 0.34182 0.18474 0.84292 1.00000
  Sn5 Sn 0.18474 0.84292 0.34182 1.00000
  Sn6 Sn 0.65818 0.50111 0.84292 1.00000
  Sn7 Sn 0.49889 0.15708 0.34182 1.00000
  Sn8 Sn 0.50111 0.84292 0.65818 1.00000
  Sn9 Sn 0.65818 0.81526 0.15708 1.00000
  Sn10 Sn 0.84292 0.65818 0.50110 1.00000
  Sn11 Sn 0.15708 0.34182 0.49890 1.00000
  Sn12 Sn 0.15708 0.65818 0.81526 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.00000 0.00000 0.50000 1.00000
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