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Pu3PaNi8

Alexandria ALEX

Alex-ID: agm005986121 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Pu3PaNi8
Alex-ID
agm005986121
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
180.42
ų
晶胞参数 a
5.0330
Å
晶胞参数 b
5.0330
Å
晶胞参数 c
8.7224
Å
α 角
73.23
°
β 角
73.23
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pu3PaNi8
Pu
3.00 · 25.0%
Pa
1.00 · 8.3%
Ni
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3229
eV/atom
校正后总能量
-102.6847
eV
原始总能量
-102.6847
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
26.9999
总磁矩
16.5447
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

Pu3PaNi8

计算时间

2023-09-08 15:16:32.105241

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: agm005986121).

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 agm005986121
data_agm005986121
_cell_length_a     5.03300
_cell_length_b     5.03300
_cell_length_c     8.72238
_cell_angle_alpha  73.23119
_cell_angle_beta   73.23119
_cell_angle_gamma  60.00001
_cell_volume       180.41544
_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 0.37413 0.37413 0.87762 1.00000
  Pu2 Pu 0.00203 0.00203 0.99390 1.00000
  Pu3 Pu 0.49777 0.49777 0.50668 1.00000
  Pa1 Pa 0.87608 0.87608 0.37176 1.00000
  Ni1 Ni 0.93581 0.43699 0.19021 1.00000
  Ni2 Ni 0.44050 0.93737 0.68475 1.00000
  Ni3 Ni 0.43699 0.43699 0.19021 1.00000
  Ni4 Ni 0.93737 0.93737 0.68475 1.00000
  Ni5 Ni 0.18743 0.18743 0.43771 1.00000
  Ni6 Ni 0.68752 0.68752 0.93744 1.00000
  Ni7 Ni 0.43699 0.93581 0.19021 1.00000
  Ni8 Ni 0.93737 0.44050 0.68475 1.00000
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