导航

HEAS Data Platform · 材料科学计算数据库

Pu5PaSb6

Alexandria ALEX

Alex-ID: agm006113351 · 空间群: C2/m (#12)

基础信息

化学式
Pu5PaSb6
Alex-ID
agm006113351
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
317.77
ų
晶胞参数 a
5.1578
Å
晶胞参数 b
8.7104
Å
晶胞参数 c
9.5985
Å
α 角
117.32
°
β 角
115.66
°
γ 角
96.60
°

组成

元素组成(原子分数)
组成信息
化学式
Pu5PaSb6
Sb
6.00 · 50.0%
Pa
1.00 · 8.3%
Pu
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0824
eV/atom
形成能
-0.5409
eV/atom
校正后总能量
-112.3834
eV
原始总能量
-112.3834
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
49.4714
总磁矩
19.1375
μB

其他信息

原型 ID

AB5C6_133_spg12

分解产物

Pu(PaSb2)2 Pu3PaSb5 Pu4Sb3

计算时间

2023-09-19 18:23:04.251054

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: agm006113351).

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 agm006113351
data_agm006113351
_cell_length_a     5.15776
_cell_length_b     8.71037
_cell_length_c     9.59854
_cell_angle_alpha  117.31752
_cell_angle_beta   115.65925
_cell_angle_gamma  96.59768
_cell_volume       317.76860
_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
  Sb1 Sb 0.24887 0.08491 0.41645 1.00000
  Sb2 Sb 0.74755 0.58356 0.91511 1.00000
  Sb3 Sb 0.75068 0.25070 0.25068 1.00000
  Sb4 Sb 0.24932 0.74930 0.74932 1.00000
  Sb5 Sb 0.25245 0.41644 0.08489 1.00000
  Sb6 Sb 0.75113 0.91509 0.58355 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50863 0.16539 0.83457 1.00000
  Pu2 Pu 0.00821 0.32741 0.67260 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.99179 0.67259 0.32740 1.00000
  Pu5 Pu 0.49137 0.83461 0.16543 1.00000
获取直接链接