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Pu3(PaPt2)2

Alexandria ALEX

Alex-ID: agm005644232 · 空间群: P-3m1 (#164)

基础信息

化学式
Pu3(PaPt2)2
Alex-ID
agm005644232
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
182.19
ų
晶胞参数 a
4.8586
Å
晶胞参数 b
4.8583
Å
晶胞参数 c
8.9129
Å
α 角
89.98
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3(PaPt2)2
Pu
3.00 · 33.3%
Pa
2.00 · 22.2%
Pt
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1412
eV/atom
形成能
-0.6668
eV/atom
校正后总能量
-92.3461
eV
原始总能量
-92.3461
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
17.7249
总磁矩
16.8815
μB

其他信息

原型 ID

A2B3C4_1192_spg164

分解产物

PuPaPt2 Pu

计算时间

2023-06-30 21:08:03.844173

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: agm005644232).

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 agm005644232
data_agm005644232
_cell_length_a     4.85857
_cell_length_b     4.85829
_cell_length_c     8.91295
_cell_angle_alpha  89.98353
_cell_angle_beta   89.99997
_cell_angle_gamma  120.00195
_cell_volume       182.19451
_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 0.66675 0.33350 0.45398 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.33325 0.66650 0.54602 1.00000
  Pa1 Pa 0.66688 0.33376 0.13730 1.00000
  Pa2 Pa 0.33312 0.66624 0.86270 1.00000
  Pt1 Pt 0.33360 0.66720 0.20627 1.00000
  Pt2 Pt 0.99979 0.99957 0.66565 1.00000
  Pt3 Pt 0.00021 0.00043 0.33435 1.00000
  Pt4 Pt 0.66640 0.33280 0.79373 1.00000
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