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PuUF7

Alexandria ALEX

Alex-ID: agm024283818 · 空间群: P2_1/m (#11)

基础信息

化学式
PuUF7
Alex-ID
agm024283818
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
341.41
ų
晶胞参数 a
6.4413
Å
晶胞参数 b
6.1974
Å
晶胞参数 c
8.7811
Å
α 角
90.00
°
β 角
103.10
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuUF7
Pu
2.00 · 11.1%
U
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0095
eV/atom
形成能
-3.9676
eV/atom
校正后总能量
-142.5450
eV
原始总能量
-142.5450
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
37.6991
总磁矩
14.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

PuU3F15 PuF3

计算时间

2025-01-25 16:36:46

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: agm024283818).

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 agm024283818
data_agm024283818
_cell_length_a     6.44131
_cell_length_b     6.19736
_cell_length_c     8.78107
_cell_angle_alpha  90.00000
_cell_angle_beta   103.09725
_cell_angle_gamma  90.00000
_cell_volume       341.41434
_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 0.15135 0.29685 0.18590 1.00000
  Pu2 Pu 0.84865 0.79685 0.81410 1.00000
  U1 U 0.31408 0.29707 0.72452 1.00000
  U2 U 0.68592 0.79707 0.27548 1.00000
  F1 F 0.00154 0.04574 0.00023 1.00000
  F2 F 0.99846 0.54574 0.99977 1.00000
  F3 F 0.42928 0.55819 0.25464 1.00000
  F4 F 0.57072 0.05819 0.74536 1.00000
  F5 F 0.43142 0.03816 0.25510 1.00000
  F6 F 0.56858 0.53816 0.74490 1.00000
  F7 F 0.92246 0.05592 0.29359 1.00000
  F8 F 0.07754 0.55592 0.70641 1.00000
  F9 F 0.27468 0.29715 0.47343 1.00000
  F10 F 0.72532 0.79715 0.52657 1.00000
  F11 F 0.35846 0.29787 0.97665 1.00000
  F12 F 0.64154 0.79787 0.02335 1.00000
  F13 F 0.92128 0.53718 0.29370 1.00000
  F14 F 0.07872 0.03718 0.70630 1.00000
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