导航

HEAS Data Platform · 材料科学计算数据库

Pu4InBi12

Alexandria ALEX

Alex-ID: agm006019482 · 空间群: C2/m (#12)

基础信息

化学式
Pu4InBi12
Alex-ID
agm006019482
元素数
3
位点数
17
空间群
C2/m (#12)
晶系
monoclinic
体积
545.93
ų
晶胞参数 a
10.4505
Å
晶胞参数 b
8.8029
Å
晶胞参数 c
8.8197
Å
α 角
98.96
°
β 角
118.57
°
γ 角
118.24
°

组成

元素组成(原子分数)
组成信息
化学式
Pu4InBi12
Pu
4.00 · 23.5%
In
1.00 · 5.9%
Bi
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.1513
eV/atom
形成能
-0.0791
eV/atom
校正后总能量
-108.0133
eV
原始总能量
-108.0133
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
52.7162
总磁矩
22.3414
μB

其他信息

原型 ID

AB4C12_92_spg12

分解产物

PuInBi2 PuBi2 Bi

计算时间

2023-08-08 01:55:12.463704

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: agm006019482).

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 agm006019482
data_agm006019482
_cell_length_a     10.45046
_cell_length_b     8.80294
_cell_length_c     8.81965
_cell_angle_alpha  98.96211
_cell_angle_beta   118.56506
_cell_angle_gamma  118.23877
_cell_volume       545.93467
_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 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.99465 0.26450 0.26422 1.00000
  Bi2 Bi 0.00535 0.73550 0.73578 1.00000
  Bi3 Bi 0.67701 0.73530 0.99435 1.00000
  Bi4 Bi 0.32299 0.26470 0.00565 1.00000
  Bi5 Bi 0.32408 0.00541 0.26548 1.00000
  Bi6 Bi 0.67592 0.99459 0.73452 1.00000
  Bi7 Bi 0.49963 0.25832 0.74185 1.00000
  Bi8 Bi 0.50037 0.74168 0.25815 1.00000
  Bi9 Bi 0.77762 0.24540 0.50706 1.00000
  Bi10 Bi 0.22238 0.75460 0.49294 1.00000
  Bi11 Bi 0.77650 0.50646 0.24562 1.00000
  Bi12 Bi 0.22350 0.49354 0.75438 1.00000
获取直接链接