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RbLi2CuBr4

Alexandria ALEX

Alex-ID: agm004775752 · 空间群: I-42m (#121)

基础信息

化学式
RbLi2CuBr4
Alex-ID
agm004775752
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
233.05
ų
晶胞参数 a
6.9063
Å
晶胞参数 b
6.9063
Å
晶胞参数 c
6.9063
Å
α 角
119.97
°
β 角
119.97
°
γ 角
90.06
°

组成

元素组成(原子分数)
组成信息
化学式
RbLi2CuBr4
Rb
1.00 · 12.5%
Li
2.00 · 25.0%
Cu
1.00 · 12.5%
Br
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0971
eV/atom
形成能
-1.2115
eV/atom
校正后总能量
-25.3383
eV
原始总能量
-25.3383
eV

电子结构

间接带隙
2.0322
eV
直接带隙
2.0339
eV
费米能级态密度
0.0000
总磁矩
0.0160
μB

其他信息

原型 ID

ABC2D4_12_spg121

分解产物

RbCuBr2 LiBr

计算时间

2022-07-16 20:08:56.855426

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: agm004775752).

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 agm004775752
data_agm004775752
_cell_length_a     6.90633
_cell_length_b     6.90633
_cell_length_c     6.90633
_cell_angle_alpha  119.96534
_cell_angle_beta   119.96534
_cell_angle_gamma  90.06005
_cell_volume       233.05281
_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 0.50000 0.00000 1.00000
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.64278 0.64278 0.60462 1.00000
  Br2 Br 0.96184 0.35722 0.00000 1.00000
  Br3 Br 0.35722 0.96184 0.00000 1.00000
  Br4 Br 0.03816 0.03816 0.39538 1.00000
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