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Li2UBr5

Alexandria ALEX

Alex-ID: agm005877960 · 空间群: Cm (#8)

基础信息

化学式
Li2UBr5
Alex-ID
agm005877960
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
330.81
ų
晶胞参数 a
7.4022
Å
晶胞参数 b
7.5445
Å
晶胞参数 c
7.5445
Å
α 角
65.69
°
β 角
64.75
°
γ 角
64.75
°

组成

元素组成(原子分数)
组成信息
化学式
Li2UBr5
Li
2.00 · 25.0%
U
1.00 · 12.5%
Br
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.1007
eV/atom
形成能
-1.3191
eV/atom
校正后总能量
-34.0332
eV
原始总能量
-34.0332
eV

电子结构

间接带隙
0.4690
eV
直接带隙
0.4800
eV
费米能级态密度
-0.1200
总磁矩
3.0000
μB

其他信息

原型 ID

AB2C5_968_spg8

分解产物

UBr3 LiBr

计算时间

2023-09-09 20:56:53

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: agm005877960).

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 agm005877960
data_agm005877960
_cell_length_a     7.40219
_cell_length_b     7.54448
_cell_length_c     7.54455
_cell_angle_alpha  65.69143
_cell_angle_beta   64.75163
_cell_angle_gamma  64.75275
_cell_volume       330.80886
_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
  Li1 Li 0.49875 0.64489 0.07928 1.00000
  Li2 Li 0.49876 0.07928 0.64489 1.00000
  U1 U 0.98564 0.00786 0.00786 1.00000
  Br1 Br 0.62394 0.25768 0.25768 1.00000
  Br2 Br 0.15234 0.32981 0.78968 1.00000
  Br3 Br 0.15232 0.78967 0.32981 1.00000
  Br4 Br 0.36701 0.76746 0.76745 1.00000
  Br5 Br 0.72124 0.90036 0.90036 1.00000
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