导航

HEAS Data Platform · 材料科学计算数据库

Pu3Mn3Si8

Alexandria ALEX

Alex-ID: agm005679977 · 空间群: Immm (#71)

基础信息

化学式
Pu3Mn3Si8
Alex-ID
agm005679977
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
216.46
ų
晶胞参数 a
4.0287
Å
晶胞参数 b
7.6605
Å
晶胞参数 c
7.6605
Å
α 角
76.28
°
β 角
74.75
°
γ 角
74.75
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Mn3Si8
Pu
3.00 · 21.4%
Mn
3.00 · 21.4%
Si
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0713
eV/atom
形成能
-0.3939
eV/atom
校正后总能量
-119.4037
eV
原始总能量
-119.4037
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
16.7135
总磁矩
12.0640
μB

其他信息

原型 ID

A3B3C8_34_spg71

分解产物

PuMnSi2 PuSi2 MnSi

计算时间

2023-06-29 11:19:39.258145

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: agm005679977).

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 agm005679977
data_agm005679977
_cell_length_a     4.02872
_cell_length_b     7.66055
_cell_length_c     7.66055
_cell_angle_alpha  76.27539
_cell_angle_beta   74.75468
_cell_angle_gamma  74.75467
_cell_volume       216.45577
_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 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.81830 0.18170 0.18170 1.00000
  Pu3 Pu 0.18170 0.81830 0.81830 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 1.00000 0.78696 0.21304 1.00000
  Mn3 Mn 0.00000 0.21304 0.78696 1.00000
  Si1 Si 0.61929 0.09751 0.66392 1.00000
  Si2 Si 0.38071 0.90249 0.33608 1.00000
  Si3 Si 0.61929 0.66392 0.09751 1.00000
  Si4 Si 0.38071 0.33608 0.90249 1.00000
  Si5 Si 0.83739 0.79823 0.52698 1.00000
  Si6 Si 0.16261 0.20177 0.47302 1.00000
  Si7 Si 0.83739 0.52698 0.79823 1.00000
  Si8 Si 0.16261 0.47302 0.20177 1.00000
获取直接链接