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PuB2Os

Alexandria ALEX

Alex-ID: agm005249299 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
PuB2Os
Alex-ID
agm005249299
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
199.09
ų
晶胞参数 a
5.3628
Å
晶胞参数 b
5.7586
Å
晶胞参数 c
6.4467
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PuB2Os
Pu
4.00 · 25.0%
B
8.00 · 50.0%
Os
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4156
eV/atom
校正后总能量
-162.3158
eV
原始总能量
-162.3158
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
28.0655
总磁矩
17.0417
μB

其他信息

原型 ID

ABC2_641_spg62

分解产物

PuB2Os

计算时间

2023-05-07 00:27:44.982177

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: agm005249299).

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 agm005249299
data_agm005249299
_cell_length_a     5.36281
_cell_length_b     5.75860
_cell_length_c     6.44673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.08971
_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 0.75000 0.49796 0.83505 1.00000
  Pu2 Pu 0.75000 0.99796 0.66495 1.00000
  Pu3 Pu 0.25000 0.50204 0.16495 1.00000
  Pu4 Pu 0.25000 0.00204 0.33505 1.00000
  B1 B 0.91568 0.13445 0.03649 1.00000
  B2 B 0.58432 0.63445 0.46351 1.00000
  B3 B 0.41568 0.86555 0.96351 1.00000
  B4 B 0.08432 0.36555 0.53649 1.00000
  B5 B 0.08432 0.86555 0.96351 1.00000
  B6 B 0.41568 0.36555 0.53649 1.00000
  B7 B 0.58432 0.13445 0.03649 1.00000
  B8 B 0.91568 0.63445 0.46351 1.00000
  Os1 Os 0.75000 0.31306 0.31424 1.00000
  Os2 Os 0.75000 0.81306 0.18576 1.00000
  Os3 Os 0.25000 0.68694 0.68576 1.00000
  Os4 Os 0.25000 0.18694 0.81424 1.00000
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