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RbUF6

Alexandria ALEX

Alex-ID: agm015581045 · 空间群: C2/c (#15)

基础信息

化学式
RbUF6
Alex-ID
agm015581045
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
446.35
ų
晶胞参数 a
6.8609
Å
晶胞参数 b
6.8609
Å
晶胞参数 c
11.5985
Å
α 角
74.05
°
β 角
105.95
°
γ 角
120.48
°

组成

元素组成(原子分数)
组成信息
化学式
RbUF6
Rb
2.00 · 12.5%
U
2.00 · 12.5%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-3.8135
eV/atom
校正后总能量
-102.5735
eV
原始总能量
-102.5735
eV

电子结构

间接带隙
0.9043
eV
直接带隙
0.9050
eV
费米能级态密度
-0.4013
总磁矩
2.0000
μB

其他信息

原型 ID

ABC6_49_spg2

分解产物

RbUF6

计算时间

2025-01-25 17:10:05

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: agm015581045).

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 agm015581045
data_agm015581045
_cell_length_a     6.86087
_cell_length_b     6.86087
_cell_length_c     11.59848
_cell_angle_alpha  74.05480
_cell_angle_beta   105.94520
_cell_angle_gamma  120.47600
_cell_volume       446.34703
_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 0.24750 0.24750 0.25000 1.00000
  Rb2 Rb 0.75250 0.75250 0.75000 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  F1 F 0.83356 0.07035 0.08686 1.00000
  F2 F 0.92965 0.16644 0.58686 1.00000
  F3 F 0.55773 0.93222 0.85091 1.00000
  F4 F 0.06778 0.44227 0.35091 1.00000
  F5 F 0.16644 0.92965 0.91314 1.00000
  F6 F 0.07035 0.83356 0.41314 1.00000
  F7 F 0.38531 0.65554 0.07961 1.00000
  F8 F 0.34446 0.61469 0.57961 1.00000
  F9 F 0.44227 0.06778 0.14909 1.00000
  F10 F 0.93222 0.55773 0.64909 1.00000
  F11 F 0.61469 0.34446 0.92039 1.00000
  F12 F 0.65554 0.38531 0.42039 1.00000
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