导航

HEAS Data Platform · 材料科学计算数据库

Pu

Alexandria ALEX

Alex-ID: agm005222495 · 空间群: C2/m (#12)

基础信息

化学式
Pu
Alex-ID
agm005222495
元素数
1
位点数
17
空间群
C2/m (#12)
晶系
monoclinic
体积
383.16
ų
晶胞参数 a
7.9123
Å
晶胞参数 b
7.9123
Å
晶胞参数 c
7.8921
Å
α 角
62.28
°
β 角
62.28
°
γ 角
84.02
°

组成

元素组成(原子分数)
组成信息
化学式
Pu
Pu
17.00 · 100.0%

能量与稳定性

凸包上方能量
0.1958
eV/atom
形成能
0.1958
eV/atom
校正后总能量
-240.3144
eV
原始总能量
-240.3144
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
70.3594
总磁矩
-14.6979
μB

其他信息

原型 ID

A_748_spg12

分解产物

Pu

计算时间

2023-05-07 18:15:17.160948

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: agm005222495).

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 agm005222495
data_agm005222495
_cell_length_a     7.91228
_cell_length_b     7.91228
_cell_length_c     7.89212
_cell_angle_alpha  62.27647
_cell_angle_beta   62.27647
_cell_angle_gamma  84.02193
_cell_volume       383.15854
_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 0.00000 1.00000
  Pu2 Pu 0.27495 0.72505 0.50000 1.00000
  Pu3 Pu 0.72505 0.27495 0.50000 1.00000
  Pu4 Pu 0.84930 0.84930 0.77575 1.00000
  Pu5 Pu 0.15070 0.15070 0.22425 1.00000
  Pu6 Pu 0.65696 0.65696 0.24740 1.00000
  Pu7 Pu 0.34304 0.34304 0.75260 1.00000
  Pu8 Pu 0.55226 0.55226 0.76417 1.00000
  Pu9 Pu 0.44774 0.44774 0.23583 1.00000
  Pu10 Pu 0.58435 0.11791 0.05326 1.00000
  Pu11 Pu 0.88209 0.41565 0.94674 1.00000
  Pu12 Pu 0.41565 0.88209 0.94674 1.00000
  Pu13 Pu 0.11791 0.58435 0.05326 1.00000
  Pu14 Pu 0.70122 0.97252 0.39537 1.00000
  Pu15 Pu 0.02748 0.29878 0.60463 1.00000
  Pu16 Pu 0.29878 0.02748 0.60463 1.00000
  Pu17 Pu 0.97252 0.70122 0.39537 1.00000
获取直接链接