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Rb(AsH2)2

Alexandria ALEX

Alex-ID: agm096133920 · 空间群: P1 (#1)

基础信息

化学式
Rb(AsH2)2
Alex-ID
agm096133920
元素数
3
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
141.37
ų
晶胞参数 a
3.7645
Å
晶胞参数 b
6.7201
Å
晶胞参数 c
6.5456
Å
α 角
60.90
°
β 角
78.06
°
γ 角
86.75
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(AsH2)2
Rb
1.00 · 14.3%
As
2.00 · 28.6%
H
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0376
eV/atom
形成能
-0.1656
eV/atom
校正后总能量
-24.3847
eV
原始总能量
-24.3847
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
1.5484
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1925_spg65

分解产物

RbAsH2 Rb3As7 AsH9

计算时间

2025-04-12 03:14:51

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: agm096133920).

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 agm096133920
data_agm096133920
_cell_length_a     3.76445
_cell_length_b     6.72015
_cell_length_c     6.54559
_cell_angle_alpha  60.89835
_cell_angle_beta   78.05783
_cell_angle_gamma  86.74549
_cell_volume       141.36607
_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 0.79254 0.95149 0.64783 1.00000
  As1 As 0.14907 0.05653 0.05407 1.00000
  As2 As 0.64281 0.30643 0.00460 1.00000
  H1 H 0.36592 0.71160 0.46915 1.00000
  H2 H 0.99906 0.44014 0.41626 1.00000
  H3 H 0.12855 0.41660 0.32608 1.00000
  H4 H 0.42205 0.61721 0.58201 1.00000
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