Pu3Sb4Pd7

Alexandria ALEX

Alex-ID: agm005704363 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pu3Sb4Pd7

Alex-ID

agm005704363

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

290.44

Å³

晶胞参数 a

4.4428

晶胞参数 b

8.5404

晶胞参数 c

8.5781

α 角

70.21

β 角

74.99

γ 角

74.92

组成

元素组成（原子分数）

组成信息

化学式

Pu3Sb4Pd7

3.00 · 21.4%

4.00 · 28.6%

7.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6178

eV/atom

校正后总能量

-104.4840

原始总能量

-104.4839

电子结构

间接带隙

0.0000

直接带隙

0.0030

费米能级态密度

47.3875

总磁矩

15.5040

μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

Pu3Sb4Pd7

计算时间

2023-06-29 21:00:14.376615

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: agm005704363).

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 agm005704363
data_agm005704363
_cell_length_a     4.44280
_cell_length_b     8.54043
_cell_length_c     8.57807
_cell_angle_alpha  70.20815
_cell_angle_beta   74.99147
_cell_angle_gamma  74.92376
_cell_volume       290.43597
_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 0.32348 0.18820 0.16483 1.00000
  Pu2 Pu 0.67652 0.81180 0.83517 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.66630 0.45111 0.21630 1.00000
  Sb2 Sb 0.33370 0.54889 0.78370 1.00000
  Sb3 Sb 0.88553 0.89135 0.33759 1.00000
  Sb4 Sb 0.11447 0.10865 0.66241 1.00000
  Pd1 Pd 0.31069 0.84212 0.53650 1.00000
  Pd2 Pd 0.49660 0.20893 0.79787 1.00000
  Pd3 Pd 0.86134 0.36765 0.90967 1.00000
  Pd4 Pd 0.68931 0.15788 0.46350 1.00000
  Pd5 Pd 0.13866 0.63235 0.09033 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50340 0.79107 0.20213 1.00000

获取直接链接