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Li2UBr8

Alexandria ALEX

Alex-ID: agm005915134 · 空间群: C2/m (#12)

基础信息

化学式
Li2UBr8
Alex-ID
agm005915134
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
412.38
ų
晶胞参数 a
7.7149
Å
晶胞参数 b
7.9729
Å
晶胞参数 c
7.9729
Å
α 角
57.99
°
β 角
83.53
°
γ 角
83.53
°

组成

元素组成(原子分数)
组成信息
化学式
Li2UBr8
Li
2.00 · 18.2%
U
1.00 · 9.1%
Br
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1077
eV/atom
形成能
-1.1575
eV/atom
校正后总能量
-41.2312
eV
原始总能量
-41.2312
eV

电子结构

间接带隙
0.0167
eV
直接带隙
0.0167
eV
费米能级态密度
5.6126
总磁矩
0.0633
μB

其他信息

原型 ID

AB2C8_1779_spg12

分解产物

UBr6 LiBr

计算时间

2023-10-20 19:26:30

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: agm005915134).

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 agm005915134
data_agm005915134
_cell_length_a     7.71488
_cell_length_b     7.97286
_cell_length_c     7.97286
_cell_angle_alpha  57.98927
_cell_angle_beta   83.53228
_cell_angle_gamma  83.53228
_cell_volume       412.37767
_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 0.33821 0.45697 0.45697 1.00000
  Li2 Li 0.66179 0.54303 0.54303 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.15400 0.63926 0.12270 1.00000
  Br2 Br 0.84600 0.87730 0.36074 1.00000
  Br3 Br 0.26697 0.09836 0.09836 1.00000
  Br4 Br 0.73303 0.90164 0.90164 1.00000
  Br5 Br 0.15400 0.12270 0.63926 1.00000
  Br6 Br 0.84600 0.36074 0.87730 1.00000
  Br7 Br 0.63464 0.37080 0.37080 1.00000
  Br8 Br 0.36536 0.62920 0.62920 1.00000
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