导航

HEAS Data Platform · 材料科学计算数据库

Pu3(MnPt)2

Alexandria ALEX

Alex-ID: agm010107988 · 空间群: R-3m (#166)

基础信息

化学式
Pu3(MnPt)2
Alex-ID
agm010107988
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
144.36
ų
晶胞参数 a
4.6850
Å
晶胞参数 b
4.6850
Å
晶胞参数 c
8.0628
Å
α 角
73.47
°
β 角
73.47
°
γ 角
59.71
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3(MnPt)2
Pu
3.00 · 42.9%
Mn
2.00 · 28.6%
Pt
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1741
eV/atom
形成能
-0.2815
eV/atom
校正后总能量
-75.4818
eV
原始总能量
-75.4818
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
19.2345
总磁矩
9.3791
μB

其他信息

原型 ID

A2B2C3_21_spg12

分解产物

Pu4Pt3 Pu2Mn3Pt PuPt

计算时间

2024-07-10 15:11:56.623340

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: agm010107988).

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 agm010107988
data_agm010107988
_cell_length_a     4.68503
_cell_length_b     4.68503
_cell_length_c     8.06276
_cell_angle_alpha  73.46758
_cell_angle_beta   73.46758
_cell_angle_gamma  59.71341
_cell_volume       144.35884
_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 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.62661 0.62661 0.61106 1.00000
  Pu3 Pu 0.37339 0.37339 0.38894 1.00000
  Mn1 Mn 0.88465 0.88465 0.84097 1.00000
  Mn2 Mn 0.11535 0.11535 0.15903 1.00000
  Pt1 Pt 0.76356 0.76356 0.21453 1.00000
  Pt2 Pt 0.23644 0.23644 0.78547 1.00000
获取直接链接