导航

HEAS Data Platform · 材料科学计算数据库

RbInReH6

Alexandria ALEX

Alex-ID: agm007659931 · 空间群: C2 (#5)

基础信息

化学式
RbInReH6
Alex-ID
agm007659931
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
125.25
ų
晶胞参数 a
4.4103
Å
晶胞参数 b
5.0497
Å
晶胞参数 c
6.3185
Å
α 角
86.31
°
β 角
81.85
°
γ 角
64.05
°

组成

元素组成(原子分数)
组成信息
化学式
RbInReH6
Rb
1.00 · 11.1%
In
1.00 · 11.1%
Re
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1559
eV/atom
形成能
-0.0999
eV/atom
校正后总能量
-36.5226
eV
原始总能量
-36.5226
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.6399
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_77_spg149

分解产物

InReH8 Rb2ReH9 In Re8H

计算时间

2025-02-05 09:43:22

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: agm007659931).

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 agm007659931
data_agm007659931
_cell_length_a     4.41030
_cell_length_b     5.04971
_cell_length_c     6.31848
_cell_angle_alpha  86.30954
_cell_angle_beta   81.84943
_cell_angle_gamma  64.04913
_cell_volume       125.25009
_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 0.96279 0.07397 0.00004 1.00000
  In1 In 0.62707 0.74470 0.50005 1.00000
  Re1 Re 0.32657 0.34730 0.50009 1.00000
  H1 H 0.08448 0.56482 0.72124 1.00000
  H2 H 0.35193 0.56637 0.27935 1.00000
  H3 H 0.74107 0.17001 0.41156 1.00000
  H4 H 0.29905 0.18318 0.28079 1.00000
  H5 H 0.08793 0.17103 0.58793 1.00000
  H6 H 0.51886 0.17879 0.71903 1.00000
获取直接链接