PuTh3Si7

Alexandria ALEX

Alex-ID: agm005992525 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

PuTh3Si7

Alex-ID

agm005992525

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

461.27

Å³

晶胞参数 a

4.1986

晶胞参数 b

9.6730

晶胞参数 c

11.6349

α 角

90.00

β 角

90.00

γ 角

102.53

组成

元素组成（原子分数）

组成信息

化学式

PuTh3Si7

2.00 · 9.1%

6.00 · 27.3%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0602

eV/atom

形成能

-0.5439

eV/atom

校正后总能量

-161.0870

原始总能量

-161.0870

电子结构

间接带隙

0.0000

直接带隙

0.0060

费米能级态密度

16.2771

总磁矩

10.6565

μB

其他信息

原型 ID

AB3C7_168_spg63

分解产物

Th3Si5 PuSi2

计算时间

2023-08-12 21:37:19.405611

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: agm005992525).

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 agm005992525
data_agm005992525
_cell_length_a     4.19861
_cell_length_b     9.67304
_cell_length_c     11.63492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.53443
_cell_volume       461.26992
_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 0.95949 0.91897 0.25000 1.00000
  Pu2 Pu 0.04051 0.08103 0.75000 1.00000
  Th1 Th 0.10815 0.21630 0.45363 1.00000
  Th2 Th 0.89185 0.78370 0.54637 1.00000
  Th3 Th 0.24128 0.48255 0.75000 1.00000
  Th4 Th 0.75872 0.51745 0.25000 1.00000
  Th5 Th 0.10815 0.21630 0.04637 1.00000
  Th6 Th 0.89185 0.78370 0.95363 1.00000
  Si1 Si 0.40870 0.81739 0.75000 1.00000
  Si2 Si 0.59130 0.18261 0.25000 1.00000
  Si3 Si 0.49559 0.99118 0.40125 1.00000
  Si4 Si 0.50441 0.00882 0.59875 1.00000
  Si5 Si 0.50441 0.00882 0.90125 1.00000
  Si6 Si 0.49559 0.99118 0.09875 1.00000
  Si7 Si 0.37108 0.74215 0.35112 1.00000
  Si8 Si 0.62892 0.25785 0.64888 1.00000
  Si9 Si 0.26879 0.53759 0.46386 1.00000
  Si10 Si 0.73121 0.46241 0.53614 1.00000
  Si11 Si 0.73121 0.46241 0.96386 1.00000
  Si12 Si 0.26879 0.53759 0.03614 1.00000
  Si13 Si 0.37108 0.74215 0.14888 1.00000
  Si14 Si 0.62892 0.25785 0.85112 1.00000

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