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RbPuF6

Alexandria ALEX

Alex-ID: agm087969986 · 空间群: P1 (#1)

基础信息

化学式
RbPuF6
Alex-ID
agm087969986
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
332.57
ų
晶胞参数 a
5.5779
Å
晶胞参数 b
7.8131
Å
晶胞参数 c
7.6988
Å
α 角
97.57
°
β 角
89.43
°
γ 角
89.70
°

组成

元素组成(原子分数)
组成信息
化学式
RbPuF6
Rb
2.00 · 12.5%
Pu
2.00 · 12.5%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0070
eV/atom
形成能
-3.5012
eV/atom
校正后总能量
-103.6652
eV
原始总能量
-103.6652
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
23.5384
总磁矩
6.0000
μB

其他信息

原型 ID

ABC6_174_spg67

分解产物

RbPuF6

计算时间

2025-04-09 05:47:41.144937

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: agm087969986).

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 agm087969986
data_agm087969986
_cell_length_a     5.57792
_cell_length_b     7.81312
_cell_length_c     7.69885
_cell_angle_alpha  97.57088
_cell_angle_beta   89.43077
_cell_angle_gamma  89.69520
_cell_volume       332.57458
_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
  Rb1 Rb 0.80702 0.99411 0.04573 1.00000
  Rb2 Rb 0.82392 0.49083 0.54097 1.00000
  Pu1 Pu 0.30978 0.00083 0.54995 1.00000
  Pu2 Pu 0.31473 0.50071 0.04955 1.00000
  F1 F 0.10511 0.77976 0.50314 1.00000
  F2 F 0.09567 0.07512 0.76835 1.00000
  F3 F 0.00979 0.39904 0.15261 1.00000
  F4 F 0.16330 0.74574 0.08917 1.00000
  F5 F 0.54392 0.87494 0.69946 1.00000
  F6 F 0.51374 0.22220 0.59708 1.00000
  F7 F 0.46627 0.25578 0.01039 1.00000
  F8 F 0.45902 0.53094 0.29857 1.00000
  F9 F 0.07499 0.12782 0.40106 1.00000
  F10 F 0.16879 0.47083 0.80137 1.00000
  F11 F 0.52436 0.92809 0.33160 1.00000
  F12 F 0.61960 0.60327 0.94758 1.00000
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