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Pu2F7

Alexandria ALEX

Alex-ID: agm024121601 · 空间群: P2_1/m (#11)

基础信息

化学式
Pu2F7
Alex-ID
agm024121601
元素数
2
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
330.19
ų
晶胞参数 a
6.3611
Å
晶胞参数 b
6.1464
Å
晶胞参数 c
8.6699
Å
α 角
90.00
°
β 角
103.07
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2F7
Pu
4.00 · 22.2%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.9252
eV/atom
校正后总能量
-147.8692
eV
原始总能量
-147.8692
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
31.3122
总磁矩
18.0000
μB

其他信息

原型 ID

A2B7_1_spg36

分解产物

Pu2F7

计算时间

2024-12-10 19:56:34

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: agm024121601).

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 agm024121601
data_agm024121601
_cell_length_a     6.36107
_cell_length_b     6.14639
_cell_length_c     8.66989
_cell_angle_alpha  90.00000
_cell_angle_beta   103.07397
_cell_angle_gamma  90.00000
_cell_volume       330.18518
_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 0.15425 0.29716 0.18871 1.00000
  Pu2 Pu 0.84575 0.79716 0.81129 1.00000
  Pu3 Pu 0.31393 0.29654 0.72613 1.00000
  Pu4 Pu 0.68607 0.79654 0.27387 1.00000
  F1 F 0.99813 0.05082 0.99836 1.00000
  F2 F 0.00187 0.55082 0.00164 1.00000
  F3 F 0.41966 0.55929 0.25327 1.00000
  F4 F 0.58034 0.05929 0.74673 1.00000
  F5 F 0.42574 0.04088 0.25321 1.00000
  F6 F 0.57426 0.54088 0.74679 1.00000
  F7 F 0.93195 0.05477 0.29173 1.00000
  F8 F 0.06805 0.55477 0.70827 1.00000
  F9 F 0.27524 0.29823 0.46900 1.00000
  F10 F 0.72476 0.79823 0.53100 1.00000
  F11 F 0.35521 0.29834 0.98394 1.00000
  F12 F 0.64479 0.79834 0.01606 1.00000
  F13 F 0.92113 0.52779 0.29028 1.00000
  F14 F 0.07887 0.02779 0.70972 1.00000
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