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Pu5ThAs6

Alexandria ALEX

Alex-ID: agm034354575 · 空间群: C2/m (#12)

基础信息

化学式
Pu5ThAs6
Alex-ID
agm034354575
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
306.30
ų
晶胞参数 a
9.3095
Å
晶胞参数 b
9.3095
Å
晶胞参数 c
8.3118
Å
α 角
77.14
°
β 角
102.86
°
γ 角
154.10
°

组成

元素组成(原子分数)
组成信息
化学式
Pu5ThAs6
Pu
5.00 · 41.7%
Th
1.00 · 8.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0282
eV/atom
形成能
-1.0706
eV/atom
校正后总能量
-119.8268
eV
原始总能量
-119.8268
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
55.9079
总磁矩
5.1384
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Pu4ThAs5 PuAs

计算时间

2025-03-25 05:04:36

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: agm034354575).

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 agm034354575
data_agm034354575
_cell_length_a     9.30954
_cell_length_b     9.30954
_cell_length_c     8.31175
_cell_angle_alpha  77.14265
_cell_angle_beta   102.85735
_cell_angle_gamma  154.10359
_cell_volume       306.30252
_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 0.50000 0.50000 1.00000
  Pu2 Pu 0.83362 0.16638 0.16868 1.00000
  Pu3 Pu 0.16638 0.83362 0.83132 1.00000
  Pu4 Pu 0.83227 0.16773 0.66660 1.00000
  Pu5 Pu 0.16773 0.83227 0.33340 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  As1 As 0.33101 0.66899 0.91784 1.00000
  As2 As 0.66619 0.33381 0.58081 1.00000
  As3 As 0.66899 0.33101 0.08216 1.00000
  As4 As 0.00112 0.99888 0.25670 1.00000
  As5 As 0.99888 0.00112 0.74330 1.00000
  As6 As 0.33381 0.66619 0.41919 1.00000
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