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Pu3Th7

Alexandria ALEX

Alex-ID: agm007828233 · 空间群: Cmmm (#65)

基础信息

化学式
Pu3Th7
Alex-ID
agm007828233
元素数
2
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
304.00
ų
晶胞参数 a
8.6895
Å
晶胞参数 b
8.6895
Å
晶胞参数 c
6.8781
Å
α 角
89.94
°
β 角
89.94
°
γ 角
35.83
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Th7
Pu
3.00 · 30.0%
Th
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.1281
eV/atom
形成能
0.1281
eV/atom
校正后总能量
-93.6718
eV
原始总能量
-93.6718
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
27.9490
总磁矩
17.5693
μB

其他信息

原型 ID

A3B7_38_spg2

分解产物

Th Pu

计算时间

2024-06-02 00:23:51.777945

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: agm007828233).

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 agm007828233
data_agm007828233
_cell_length_a     8.68950
_cell_length_b     8.68950
_cell_length_c     6.87808
_cell_angle_alpha  89.94338
_cell_angle_beta   89.94338
_cell_angle_gamma  35.82849
_cell_volume       304.00486
_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 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.19926 0.19926 0.00035 1.00000
  Pu3 Pu 0.80074 0.80074 0.99965 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.19431 0.19431 0.49981 1.00000
  Th3 Th 0.80569 0.80569 0.50019 1.00000
  Th4 Th 0.39676 0.39676 0.75035 1.00000
  Th5 Th 0.60324 0.60324 0.24965 1.00000
  Th6 Th 0.39607 0.39607 0.24830 1.00000
  Th7 Th 0.60393 0.60393 0.75170 1.00000
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