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PuSeF

Alexandria ALEX

Alex-ID: agm002149558 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
PuSeF
Alex-ID
agm002149558
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
267.87
ų
晶胞参数 a
5.8055
Å
晶胞参数 b
5.8972
Å
晶胞参数 c
7.8241
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
PuSeF
F
4.00 · 33.3%
Se
4.00 · 33.3%
Pu
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1223
eV/atom
形成能
-2.4625
eV/atom
校正后总能量
-106.5220
eV
原始总能量
-106.5220
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
35.1347
总磁矩
20.0000
μB

其他信息

原型 ID

ABC_55_spg62

分解产物

PuSe2 Pu3Se4 PuF3

计算时间

2018-07-14 20:57:45

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: agm002149558).

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 agm002149558
data_agm002149558
_cell_length_a     5.80552
_cell_length_b     5.89723
_cell_length_c     7.82414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.87069
_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
  F1 F 0.25000 0.87672 0.52769 1.00000
  F2 F 0.25000 0.62328 0.02769 1.00000
  F3 F 0.75000 0.12328 0.47231 1.00000
  F4 F 0.75000 0.37672 0.97231 1.00000
  Se1 Se 0.75000 0.60961 0.33203 1.00000
  Se2 Se 0.25000 0.10961 0.16797 1.00000
  Se3 Se 0.75000 0.89039 0.83203 1.00000
  Se4 Se 0.25000 0.39039 0.66797 1.00000
  Pu1 Pu 0.25000 0.88738 0.81553 1.00000
  Pu2 Pu 0.75000 0.38738 0.68447 1.00000
  Pu3 Pu 0.75000 0.11262 0.18447 1.00000
  Pu4 Pu 0.25000 0.61262 0.31553 1.00000
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