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Pu2Fe3B2

Alexandria ALEX

Alex-ID: agm003310331 · 空间群: C2/m (#12)

基础信息

化学式
Pu2Fe3B2
Alex-ID
agm003310331
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
83.61
ų
晶胞参数 a
3.1582
Å
晶胞参数 b
5.0252
Å
晶胞参数 c
6.3071
Å
α 角
116.82
°
β 角
90.00
°
γ 角
108.31
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Fe3B2
Pu
2.00 · 28.6%
Fe
3.00 · 42.9%
B
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2335
eV/atom
形成能
-0.0378
eV/atom
校正后总能量
-67.6716
eV
原始总能量
-67.6716
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
10.0647
总磁矩
3.8168
μB

其他信息

原型 ID

A2B2C3_21_spg12

分解产物

PuFe2 Pu(FeB)4 Pu

计算时间

2022-01-23 04:55:43.714975

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: agm003310331).

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 agm003310331
data_agm003310331
_cell_length_a     3.15820
_cell_length_b     5.02516
_cell_length_c     6.30707
_cell_angle_alpha  116.81675
_cell_angle_beta   90.00000
_cell_angle_gamma  108.31487
_cell_volume       83.61027
_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 0.83050 0.66101 0.15288 1.00000
  Pu2 Pu 0.16950 0.33899 0.84712 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.62829 0.25659 0.44964 1.00000
  Fe3 Fe 0.37171 0.74341 0.55036 1.00000
  B1 B 0.86041 0.72082 0.75300 1.00000
  B2 B 0.13959 0.27918 0.24700 1.00000
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