Pu3Si2Pt

Alexandria ALEX

Alex-ID: agm005673248 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Pu3Si2Pt

Alex-ID

agm005673248

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

481.04

Å³

晶胞参数 a

12.2503

晶胞参数 b

7.4665

晶胞参数 c

5.5674

α 角

77.33

β 角

81.93

γ 角

99.85

组成

元素组成（原子分数）

组成信息

化学式

Pu3Si2Pt

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.1350

eV/atom

形成能

-0.4507

eV/atom

校正后总能量

-250.5356

原始总能量

-250.5356

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

70.0103

总磁矩

33.1975

μB

其他信息

原型 ID

AB2C3_3049_spg1

分解产物

PuSiPt Pu3Si Pu5Si3

计算时间

2023-08-25 08:39:11.788344

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: agm005673248).

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 agm005673248
data_agm005673248
_cell_length_a     12.25029
_cell_length_b     7.46648
_cell_length_c     5.56735
_cell_angle_alpha  77.33134
_cell_angle_beta   81.92712
_cell_angle_gamma  99.85328
_cell_volume       481.03828
_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 0.27758 0.97602 0.96215 1.00000
  Pu2 Pu 0.13112 0.55946 0.35653 1.00000
  Pu3 Pu 0.72744 0.01777 0.02801 1.00000
  Pu4 Pu 0.86880 0.43689 0.64175 1.00000
  Pu5 Pu 0.36659 0.44083 0.14143 1.00000
  Pu6 Pu 0.23148 0.02312 0.52473 1.00000
  Pu7 Pu 0.63400 0.55644 0.85899 1.00000
  Pu8 Pu 0.77421 0.97220 0.46894 1.00000
  Pu9 Pu 0.96453 0.87368 0.29874 1.00000
  Pu10 Pu 0.52436 0.13755 0.21242 1.00000
  Pu11 Pu 0.02782 0.12924 0.71475 1.00000
  Pu12 Pu 0.46453 0.87525 0.79815 1.00000
  Si1 Si 0.73098 0.63252 0.30633 1.00000
  Si2 Si 0.76791 0.35978 0.19471 1.00000
  Si3 Si 0.26752 0.35998 0.69642 1.00000
  Si4 Si 0.23248 0.63798 0.80017 1.00000
  Si5 Si 0.35975 0.77140 0.36265 1.00000
  Si6 Si 0.14214 0.22788 0.12851 1.00000
  Si7 Si 0.64310 0.23088 0.62745 1.00000
  Si8 Si 0.85903 0.76608 0.86677 1.00000
  Pt1 Pt 0.54438 0.70507 0.36298 1.00000
  Pt2 Pt 0.95690 0.30048 0.14393 1.00000
  Pt3 Pt 0.45818 0.30547 0.64829 1.00000
  Pt4 Pt 0.04515 0.70402 0.85518 1.00000

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