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Rb2LiH7

Alexandria ALEX

Alex-ID: agm006201621 · 空间群: P1 (#1)

基础信息

化学式
Rb2LiH7
Alex-ID
agm006201621
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
164.65
ų
晶胞参数 a
6.3187
Å
晶胞参数 b
5.4536
Å
晶胞参数 c
7.6244
Å
α 角
117.49
°
β 角
66.80
°
γ 角
134.71
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2LiH7
H
7.00 · 70.0%
Rb
2.00 · 20.0%
Li
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0594
eV/atom
形成能
-0.1713
eV/atom
校正后总能量
-28.2398
eV
原始总能量
-28.2398
eV

电子结构

间接带隙
3.4132
eV
直接带隙
3.5560
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_757_spg1

分解产物

RbH7 LiH RbH

计算时间

2023-11-21 06:11:57

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: agm006201621).

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 agm006201621
data_agm006201621
_cell_length_a     6.31869
_cell_length_b     5.45356
_cell_length_c     7.62436
_cell_angle_alpha  117.48643
_cell_angle_beta   66.79595
_cell_angle_gamma  134.70666
_cell_volume       164.64503
_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 0.01575 0.62134 0.29387 1.00000
  H2 H 0.87466 0.99639 0.83584 1.00000
  H3 H 0.28986 0.60204 0.03775 1.00000
  H4 H 0.93755 0.67405 0.39185 1.00000
  H5 H 0.33611 0.52089 0.58419 1.00000
  H6 H 0.81660 0.97409 0.75375 1.00000
  H7 H 0.93958 0.67032 0.90694 1.00000
  Rb1 Rb 0.48759 0.19099 0.65193 1.00000
  Rb2 Rb 0.39993 0.30126 0.17497 1.00000
  Li1 Li 0.13475 0.50601 0.83707 1.00000
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