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Pu4Si4SnOs

Alexandria ALEX

Alex-ID: agm022005682 · 空间群: C2/m (#12)

基础信息

化学式
Pu4Si4SnOs
Alex-ID
agm022005682
元素数
4
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
410.45
ų
晶胞参数 a
9.9855
Å
晶胞参数 b
9.9855
Å
晶胞参数 c
10.0739
Å
α 角
75.97
°
β 角
75.97
°
γ 角
24.95
°

组成

元素组成(原子分数)
组成信息
化学式
Pu4Si4SnOs
Pu
8.00 · 40.0%
Si
8.00 · 40.0%
Sn
2.00 · 10.0%
Os
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0289
eV/atom
形成能
-0.4481
eV/atom
校正后总能量
-197.4663
eV
原始总能量
-197.4663
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
59.9024
总磁矩
-0.3736
μB

其他信息

原型 ID

ABC4D4_11_spg12

分解产物

Pu2Si2Os PuSn Pu3Si4 Pu2Si5Os3

计算时间

2024-09-25 06:53:40.679037

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: agm022005682).

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 agm022005682
data_agm022005682
_cell_length_a     9.98548
_cell_length_b     9.98548
_cell_length_c     10.07388
_cell_angle_alpha  75.97494
_cell_angle_beta   75.97494
_cell_angle_gamma  24.95003
_cell_volume       410.45153
_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 0.27798 0.27798 0.36069 1.00000
  Pu2 Pu 0.72202 0.72202 0.63931 1.00000
  Pu3 Pu 0.37652 0.37652 0.99148 1.00000
  Pu4 Pu 0.62348 0.62348 0.00852 1.00000
  Pu5 Pu 0.36374 0.36374 0.64254 1.00000
  Pu6 Pu 0.63626 0.63626 0.35746 1.00000
  Pu7 Pu 0.53773 0.53773 0.73187 1.00000
  Pu8 Pu 0.46227 0.46227 0.26813 1.00000
  Si1 Si 0.07045 0.07045 0.22026 1.00000
  Si2 Si 0.92955 0.92955 0.77974 1.00000
  Si3 Si 0.13860 0.13860 0.80153 1.00000
  Si4 Si 0.86140 0.86140 0.19847 1.00000
  Si5 Si 0.13477 0.13477 0.56403 1.00000
  Si6 Si 0.86523 0.86523 0.43597 1.00000
  Si7 Si 0.79970 0.79970 0.85349 1.00000
  Si8 Si 0.20030 0.20030 0.14651 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.24150 0.24150 0.89555 1.00000
  Os2 Os 0.75850 0.75850 0.10445 1.00000
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