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Pu5Pt4

Alexandria ALEX

Alex-ID: agm003291985 · 空间群: P-3m1 (#164)

基础信息

化学式
Pu5Pt4
Alex-ID
agm003291985
元素数
2
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
174.87
ų
晶胞参数 a
4.7954
Å
晶胞参数 b
4.7955
Å
晶胞参数 c
10.0049
Å
α 角
103.86
°
β 角
76.13
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu5Pt4
Pu
5.00 · 55.6%
Pt
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1276
eV/atom
形成能
-0.5669
eV/atom
校正后总能量
-101.1143
eV
原始总能量
-101.1143
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
33.3449
总磁矩
4.3360
μB

其他信息

原型 ID

A4B5_32_spg164

分解产物

Pu4Pt3 PuPt

计算时间

2022-01-17 04:10:08.459257

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: agm003291985).

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 agm003291985
data_agm003291985
_cell_length_a     4.79545
_cell_length_b     4.79554
_cell_length_c     10.00494
_cell_angle_alpha  103.86470
_cell_angle_beta   76.13332
_cell_angle_gamma  59.99739
_cell_volume       174.87169
_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 0.10815 0.22521 0.55851 1.00000
  Pu2 Pu 0.89185 0.77479 0.44149 1.00000
  Pu3 Pu 0.79299 0.54029 0.87360 1.00000
  Pu4 Pu 0.20701 0.45971 0.12640 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.55118 0.11547 0.78209 1.00000
  Pt2 Pt 0.44882 0.88453 0.21791 1.00000
  Pt3 Pt 0.33262 0.66745 0.66737 1.00000
  Pt4 Pt 0.66738 0.33255 0.33263 1.00000
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