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Pu2BiH3

Alexandria ALEX

Alex-ID: agm006396142 · 空间群: C2/m (#12)

基础信息

化学式
Pu2BiH3
Alex-ID
agm006396142
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
194.48
ų
晶胞参数 a
8.1064
Å
晶胞参数 b
8.1064
Å
晶胞参数 c
7.0290
Å
α 角
67.98
°
β 角
67.98
°
γ 角
27.15
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2BiH3
Pu
4.00 · 33.3%
Bi
2.00 · 16.7%
H
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0424
eV/atom
形成能
-0.4421
eV/atom
校正后总能量
-89.8327
eV
原始总能量
-89.8327
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
35.3170
总磁矩
20.7966
μB

其他信息

原型 ID

AB2C3_6_spg12

分解产物

Pu2BiH2 PuBi2 PuH3

计算时间

2024-02-27 10:37:59

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: agm006396142).

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 agm006396142
data_agm006396142
_cell_length_a     8.10638
_cell_length_b     8.10638
_cell_length_c     7.02902
_cell_angle_alpha  67.97840
_cell_angle_beta   67.97840
_cell_angle_gamma  27.15219
_cell_volume       194.47808
_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 0.47396 0.47396 0.76945 1.00000
  Pu2 Pu 0.52604 0.52604 0.23055 1.00000
  Pu3 Pu 0.80667 0.80667 0.15120 1.00000
  Pu4 Pu 0.19333 0.19333 0.84880 1.00000
  Bi1 Bi 0.86139 0.86139 0.55397 1.00000
  Bi2 Bi 0.13861 0.13861 0.44603 1.00000
  H1 H 0.31218 0.31218 0.96042 1.00000
  H2 H 0.94525 0.94525 0.92220 1.00000
  H3 H 0.59619 0.59619 0.87830 1.00000
  H4 H 0.40381 0.40381 0.12170 1.00000
  H5 H 0.05475 0.05475 0.07780 1.00000
  H6 H 0.68782 0.68782 0.03958 1.00000
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