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Pu3Si4Pt7

Alexandria ALEX

Alex-ID: agm005694583 · 空间群: C2/m (#12)

基础信息

化学式
Pu3Si4Pt7
Alex-ID
agm005694583
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
245.02
ų
晶胞参数 a
4.0232
Å
晶胞参数 b
8.0561
Å
晶胞参数 c
8.3615
Å
α 角
71.52
°
β 角
76.08
°
γ 角
75.54
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Si4Pt7
Pu
3.00 · 21.4%
Si
4.00 · 28.6%
Pt
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0451
eV/atom
形成能
-0.8309
eV/atom
校正后总能量
-118.9366
eV
原始总能量
-118.9366
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
38.1991
总磁矩
15.4318
μB

其他信息

原型 ID

A3B4C7_35_spg12

分解产物

PuSiPt3 Pu(SiPt)2 PuSiPt2

计算时间

2023-06-29 18:12:39.456837

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: agm005694583).

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 agm005694583
data_agm005694583
_cell_length_a     4.02321
_cell_length_b     8.05613
_cell_length_c     8.36148
_cell_angle_alpha  71.52334
_cell_angle_beta   76.07924
_cell_angle_gamma  75.54034
_cell_volume       245.02044
_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 0.32721 0.17341 0.17217 1.00000
  Pu2 Pu 0.67279 0.82659 0.82783 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66757 0.43547 0.22939 1.00000
  Si2 Si 0.33243 0.56453 0.77061 1.00000
  Si3 Si 0.88911 0.89364 0.32814 1.00000
  Si4 Si 0.11089 0.10636 0.67186 1.00000
  Pt1 Pt 0.30661 0.84645 0.54033 1.00000
  Pt2 Pt 0.49151 0.24674 0.77025 1.00000
  Pt3 Pt 0.83176 0.41747 0.91902 1.00000
  Pt4 Pt 0.69339 0.15355 0.45967 1.00000
  Pt5 Pt 0.16824 0.58253 0.08098 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.50849 0.75326 0.22975 1.00000
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