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Pu2In3Au4

Alexandria ALEX

Alex-ID: agm003335697 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
Pu2In3Au4
Alex-ID
agm003335697
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
416.31
ų
晶胞参数 a
6.2384
Å
晶胞参数 b
7.9672
Å
晶胞参数 c
8.9379
Å
α 角
90.00
°
β 角
110.43
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pu2In3Au4
Pu
4.00 · 22.2%
In
6.00 · 33.3%
Au
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0688
eV/atom
形成能
-0.3020
eV/atom
校正后总能量
-105.6013
eV
原始总能量
-105.6013
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
50.8851
总磁矩
23.3512
μB

其他信息

原型 ID

A2B3C4_75_spg64

分解产物

Pu3(InAu2)2 In2Au PuAu2

计算时间

2022-01-29 17:32:34.204889

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: agm003335697).

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 agm003335697
data_agm003335697
_cell_length_a     6.23842
_cell_length_b     7.96723
_cell_length_c     8.93792
_cell_angle_alpha  90.00000
_cell_angle_beta   110.42532
_cell_angle_gamma  90.00000
_cell_volume       416.31081
_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 0.09628 0.60247 0.19256 1.00000
  Pu2 Pu 0.90372 0.39753 0.80744 1.00000
  Pu3 Pu 0.40372 0.10247 0.80744 1.00000
  Pu4 Pu 0.59628 0.89753 0.19256 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.51648 0.75000 0.53296 1.00000
  In4 In 0.98352 0.25000 0.46704 1.00000
  In5 In 0.48352 0.25000 0.46704 1.00000
  In6 In 0.01648 0.75000 0.53296 1.00000
  Au1 Au 0.68650 0.75000 0.87301 1.00000
  Au2 Au 0.81350 0.25000 0.12699 1.00000
  Au3 Au 0.31350 0.25000 0.12699 1.00000
  Au4 Au 0.18650 0.75000 0.87301 1.00000
  Au5 Au 0.16899 0.97003 0.33798 1.00000
  Au6 Au 0.83101 0.02997 0.66202 1.00000
  Au7 Au 0.33101 0.47003 0.66202 1.00000
  Au8 Au 0.66899 0.52997 0.33798 1.00000
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