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PuAlZnAu6

Alexandria ALEX

Alex-ID: agm005073767 · 空间群: Imma (#74)

基础信息

化学式
PuAlZnAu6
Alex-ID
agm005073767
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
365.44
ų
晶胞参数 a
7.3516
Å
晶胞参数 b
9.1105
Å
晶胞参数 c
8.0020
Å
α 角
124.70
°
β 角
117.35
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuAlZnAu6
Pu
2.00 · 11.1%
Al
2.00 · 11.1%
Zn
2.00 · 11.1%
Au
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1564
eV/atom
形成能
-0.1926
eV/atom
校正后总能量
-81.5068
eV
原始总能量
-81.5068
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
31.3777
总磁矩
11.2571
μB

其他信息

原型 ID

ABCD6_128_spg74

分解产物

Pu2(ZnAu3)3 Pu2(AlAu3)3 ZnAu3

计算时间

2022-08-06 07:59:32.885027

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: agm005073767).

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 agm005073767
data_agm005073767
_cell_length_a     7.35158
_cell_length_b     9.11050
_cell_length_c     8.00197
_cell_angle_alpha  124.69906
_cell_angle_beta   117.34587
_cell_angle_gamma  90.00000
_cell_volume       365.43573
_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 0.71535 0.46535 0.43069 1.00000
  Pu2 Pu 0.28465 0.53465 0.56931 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.58737 0.83737 0.17474 1.00000
  Au2 Au 0.98289 0.23289 0.96577 1.00000
  Au3 Au 0.92839 0.13899 0.25492 1.00000
  Au4 Au 0.32652 0.61592 0.25492 1.00000
  Au5 Au 0.32652 0.13899 0.25492 1.00000
  Au6 Au 0.92839 0.61592 0.25492 1.00000
  Au7 Au 0.41263 0.16263 0.82526 1.00000
  Au8 Au 0.01711 0.76711 0.03423 1.00000
  Au9 Au 0.07161 0.86101 0.74508 1.00000
  Au10 Au 0.67348 0.38408 0.74508 1.00000
  Au11 Au 0.67348 0.86101 0.74508 1.00000
  Au12 Au 0.07161 0.38408 0.74508 1.00000
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