Pu4Al18Ni5

Alexandria ALEX

Alex-ID: agm008554595 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Pu4Al18Ni5

Alex-ID

agm008554595

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

453.27

Å³

晶胞参数 a

8.0918

晶胞参数 b

8.0918

晶胞参数 c

16.0584

α 角

63.76

β 角

116.24

γ 角

151.02

组成

元素组成（原子分数）

组成信息

化学式

Pu4Al18Ni5

4.00 · 14.8%

18.00 · 66.7%

5.00 · 18.5%

能量与稳定性

凸包上方能量

0.0054

eV/atom

形成能

-0.4483

eV/atom

校正后总能量

-165.7722

原始总能量

-165.7722

电子结构

间接带隙

0.0000

直接带隙

0.0043

费米能级态密度

39.0054

总磁矩

21.9961

μB

其他信息

原型 ID

A4B5C18_3_spg8

分解产物

Al3Ni2 Pu4Al23Ni6 PuAl2

计算时间

2025-01-20 12:26:46

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: agm008554595).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008554595
data_agm008554595
_cell_length_a     8.09177
_cell_length_b     8.09177
_cell_length_c     16.05840
_cell_angle_alpha  63.76293
_cell_angle_beta   116.23707
_cell_angle_gamma  151.01663
_cell_volume       453.27322
_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 0.76858 0.23142 0.33805 1.00000
  Pu2 Pu 0.56539 0.43461 0.89121 1.00000
  Pu3 Pu 0.23354 0.76646 0.66510 1.00000
  Pu4 Pu 0.44074 0.55926 0.11050 1.00000
  Al1 Al 0.37206 0.62794 0.89052 1.00000
  Al2 Al 0.10414 0.89586 0.22582 1.00000
  Al3 Al 0.89900 0.10100 0.78177 1.00000
  Al4 Al 0.43255 0.56745 0.68138 1.00000
  Al5 Al 0.56508 0.43492 0.33299 1.00000
  Al6 Al 0.29563 0.70437 0.21207 1.00000
  Al7 Al 0.97835 0.02165 0.54658 1.00000
  Al8 Al 0.71194 0.28806 0.79423 1.00000
  Al9 Al 0.20615 0.79385 0.02740 1.00000
  Al10 Al 0.42758 0.57242 0.40075 1.00000
  Al11 Al 0.80452 0.19548 0.55999 1.00000
  Al12 Al 0.93429 0.06571 0.25970 1.00000
  Al13 Al 0.07421 0.92579 0.74266 1.00000
  Al14 Al 0.00284 0.99716 0.00091 1.00000
  Al15 Al 0.63332 0.36668 0.11515 1.00000
  Al16 Al 0.61258 0.38742 0.52175 1.00000
  Al17 Al 0.18968 0.81032 0.43645 1.00000
  Al18 Al 0.79946 0.20054 0.97891 1.00000
  Ni1 Ni 0.36248 0.63752 0.51655 1.00000
  Ni2 Ni 0.22157 0.77843 0.88562 1.00000
  Ni3 Ni 0.78504 0.21496 0.12216 1.00000
  Ni4 Ni 0.03144 0.96856 0.42644 1.00000
  Ni5 Ni 0.56453 0.43547 0.64856 1.00000

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