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Rb4H3Br4

Alexandria ALEX

Alex-ID: agm005705848 · 空间群: Pm (#6)

基础信息

化学式
Rb4H3Br4
Alex-ID
agm005705848
元素数
3
位点数
11
空间群
Pm (#6)
晶系
monoclinic
体积
398.57
ų
晶胞参数 a
6.7966
Å
晶胞参数 b
5.5755
Å
晶胞参数 c
13.9464
Å
α 角
90.00
°
β 角
90.00
°
γ 角
131.05
°

组成

元素组成(原子分数)
组成信息
化学式
Rb4H3Br4
Rb
4.00 · 36.4%
H
3.00 · 27.3%
Br
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.6091
eV/atom
形成能
-0.6855
eV/atom
校正后总能量
-27.8211
eV
原始总能量
-27.8211
eV

电子结构

间接带隙
0.6477
eV
直接带隙
1.3373
eV
费米能级态密度
-0.0508
总磁矩
3.0000
μB

其他信息

原型 ID

A3B4C4_158_spg38

分解产物

RbH2Br RbBr

计算时间

2023-06-29 20:59:31.053774

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: agm005705848).

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 agm005705848
data_agm005705848
_cell_length_a     6.79656
_cell_length_b     5.57549
_cell_length_c     13.94636
_cell_angle_alpha  90.00037
_cell_angle_beta   89.99922
_cell_angle_gamma  131.04659
_cell_volume       398.57043
_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 0.63831 0.25857 0.74406 1.00000
  Rb2 Rb 0.63831 0.25857 0.25594 1.00000
  Rb3 Rb 0.07736 0.16059 0.50000 1.00000
  Rb4 Rb 0.07016 0.14161 0.00000 1.00000
  H1 H 0.22944 0.55660 0.31195 1.00000
  H2 H 0.22943 0.55660 0.68805 1.00000
  H3 H 0.48408 0.82671 1.00000 1.00000
  Br1 Br 0.66813 0.33477 0.50000 1.00000
  Br2 Br 0.67156 0.32630 0.00000 1.00000
  Br3 Br 0.04585 0.08833 0.75325 1.00000
  Br4 Br 0.04585 0.08833 0.24675 1.00000
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