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PuAl2CuH8

Alexandria ALEX

Alex-ID: agm007598677 · 空间群: P-1 (#2)

基础信息

化学式
PuAl2CuH8
Alex-ID
agm007598677
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
109.80
ų
晶胞参数 a
4.0591
Å
晶胞参数 b
3.7425
Å
晶胞参数 c
8.1670
Å
α 角
88.29
°
β 角
97.47
°
γ 角
116.74
°

组成

元素组成(原子分数)
组成信息
化学式
PuAl2CuH8
Pu
1.00 · 8.3%
Al
2.00 · 16.7%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1732
eV/atom
形成能
-0.0745
eV/atom
校正后总能量
-52.7948
eV
原始总能量
-52.7948
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
7.5607
总磁矩
-5.0116
μB

其他信息

原型 ID

ABC2D8_557_spg2

分解产物

PuAlH6 Al4Cu9 AlH9 AlH3

计算时间

2024-02-07 23:33:44

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: agm007598677).

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 agm007598677
data_agm007598677
_cell_length_a     4.05907
_cell_length_b     3.74250
_cell_length_c     8.16697
_cell_angle_alpha  88.29275
_cell_angle_beta   97.46665
_cell_angle_gamma  116.73528
_cell_volume       109.80495
_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 0.00000 0.50000 1.00000
  Al1 Al 0.55018 0.38160 0.85076 1.00000
  Al2 Al 0.44982 0.61840 0.14924 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.89728 0.69078 0.57382 1.00000
  H2 H 0.74196 0.11133 0.78101 1.00000
  H3 H 0.10272 0.30922 0.42618 1.00000
  H4 H 0.34132 0.41849 0.66432 1.00000
  H5 H 0.65868 0.58151 0.33568 1.00000
  H6 H 0.14437 0.82887 0.87131 1.00000
  H7 H 0.85563 0.17113 0.12869 1.00000
  H8 H 0.25804 0.88867 0.21899 1.00000
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