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Rb2UBr5F

Alexandria ALEX

Alex-ID: agm005167679 · 空间群: I4mm (#107)

基础信息

化学式
Rb2UBr5F
Alex-ID
agm005167679
元素数
4
位点数
9
空间群
I4mm (#107)
晶系
tetragonal
体积
340.92
ų
晶胞参数 a
7.7396
Å
晶胞参数 b
7.7396
Å
晶胞参数 c
7.7396
Å
α 角
95.18
°
β 角
117.05
°
γ 角
117.05
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2UBr5F
Rb
2.00 · 22.2%
U
1.00 · 11.1%
Br
5.00 · 55.6%
F
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0248
eV/atom
形成能
-1.8990
eV/atom
校正后总能量
-40.0988
eV
原始总能量
-40.0988
eV

电子结构

间接带隙
0.2159
eV
直接带隙
0.2265
eV
费米能级态密度
4.8497
总磁矩
2.0000
μB

其他信息

原型 ID

ABC2D5_207_spg107

分解产物

Rb2UBr6 RbBr UF4

计算时间

2023-01-20 22:28:50.695847

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: agm005167679).

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 agm005167679
data_agm005167679
_cell_length_a     7.73962
_cell_length_b     7.73962
_cell_length_c     7.73962
_cell_angle_alpha  95.18481
_cell_angle_beta   117.05308
_cell_angle_gamma  117.05308
_cell_volume       340.91766
_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 0.50000 0.24238 0.74238 1.00000
  Rb2 Rb 0.50000 0.74238 0.24238 1.00000
  U1 U 1.00000 0.99075 0.99075 1.00000
  Br1 Br 0.49318 0.24077 0.24077 1.00000
  Br2 Br 0.50682 0.74758 0.74758 1.00000
  Br3 Br 0.00000 0.74758 0.24077 1.00000
  Br4 Br 0.00000 0.24077 0.74758 1.00000
  Br5 Br 1.00000 0.25469 0.25469 1.00000
  F1 F 0.00000 0.79313 0.79313 1.00000
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