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Rb2LiHBr6

Alexandria ALEX

Alex-ID: agm004480656 · 空间群: I4/mmm (#139)

基础信息

化学式
Rb2LiHBr6
Alex-ID
agm004480656
元素数
4
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
308.14
ų
晶胞参数 a
7.0165
Å
晶胞参数 b
7.0165
Å
晶胞参数 c
7.9869
Å
α 角
63.94
°
β 角
63.94
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2LiHBr6
H
1.00 · 10.0%
Br
6.00 · 60.0%
Rb
2.00 · 20.0%
Li
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3562
eV/atom
形成能
-0.7436
eV/atom
校正后总能量
-24.5618
eV
原始总能量
-24.5618
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1412
eV
费米能级态密度
9.0474
总磁矩
0.0010
μB

其他信息

原型 ID

ABC2D6_376_spg139

分解产物

RbHBr2 RbBr3 LiBr

计算时间

2017-08-19 02:43:16

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: agm004480656).

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 agm004480656
data_agm004480656
_cell_length_a     7.01650
_cell_length_b     7.01650
_cell_length_c     7.98695
_cell_angle_alpha  63.94408
_cell_angle_beta   63.94408
_cell_angle_gamma  90.00000
_cell_volume       308.14122
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.20462 0.20462 0.59076 1.00000
  Br2 Br 0.79538 0.79538 0.40924 1.00000
  Br3 Br 0.28271 0.28271 0.00000 1.00000
  Br4 Br 0.71729 0.71729 0.00000 1.00000
  Br5 Br 0.71729 0.28271 0.00000 1.00000
  Br6 Br 0.28271 0.71729 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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