Pu9(MnSi)10

Alexandria ALEX

Alex-ID: agm008239455 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pu9(MnSi)10

Alex-ID

agm008239455

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

479.41

Å³

晶胞参数 a

9.8312

晶胞参数 b

9.8312

晶胞参数 c

5.2544

α 角

76.50

β 角

76.50

γ 角

83.85

组成

元素组成（原子分数）

组成信息

化学式

Pu9(MnSi)10

9.00 · 31.0%

10.00 · 34.5%

能量与稳定性

凸包上方能量

0.0684

eV/atom

形成能

-0.3391

eV/atom

校正后总能量

-284.7484

原始总能量

-284.7484

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

66.3442

总磁矩

-4.4765

μB

其他信息

原型 ID

A9B10C10_0_spg71

分解产物

Pu(MnSi)2 PuMnSi

计算时间

2024-09-25 10:55:42.388045

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: agm008239455).

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 agm008239455
data_agm008239455
_cell_length_a     9.83118
_cell_length_b     9.83118
_cell_length_c     5.25436
_cell_angle_alpha  76.49707
_cell_angle_beta   76.49707
_cell_angle_gamma  83.84963
_cell_volume       479.41313
_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 0.02141 0.72329 0.09812 1.00000
  Pu2 Pu 0.97859 0.27671 0.90188 1.00000
  Pu3 Pu 0.27671 0.97859 0.90188 1.00000
  Pu4 Pu 0.72329 0.02141 0.09812 1.00000
  Pu5 Pu 0.80637 0.80637 0.65091 1.00000
  Pu6 Pu 0.19363 0.19363 0.34909 1.00000
  Pu7 Pu 0.21619 0.78381 0.50000 1.00000
  Pu8 Pu 0.78381 0.21619 0.50000 1.00000
  Pu9 Pu 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.82074 0.50945 0.06776 1.00000
  Mn2 Mn 0.22075 0.46870 0.40054 1.00000
  Mn3 Mn 0.49055 0.17926 0.93224 1.00000
  Mn4 Mn 0.53130 0.77925 0.59946 1.00000
  Mn5 Mn 0.17926 0.49055 0.93224 1.00000
  Mn6 Mn 0.77925 0.53130 0.59946 1.00000
  Mn7 Mn 0.50945 0.82074 0.06776 1.00000
  Mn8 Mn 0.46870 0.22075 0.40054 1.00000
  Mn9 Mn 0.58675 0.58675 0.97927 1.00000
  Mn10 Mn 0.41325 0.41325 0.02073 1.00000
  Si1 Si 0.99923 0.99923 0.73858 1.00000
  Si2 Si 0.00077 0.00077 0.26142 1.00000
  Si3 Si 0.00888 0.57671 0.65782 1.00000
  Si4 Si 0.99112 0.42329 0.34218 1.00000
  Si5 Si 0.42329 0.99112 0.34218 1.00000
  Si6 Si 0.57671 0.00888 0.65782 1.00000
  Si7 Si 0.71175 0.71175 0.22613 1.00000
  Si8 Si 0.28825 0.28825 0.77387 1.00000
  Si9 Si 0.33866 0.66134 0.00000 1.00000
  Si10 Si 0.66134 0.33866 0.00000 1.00000

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