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Rb(PH2)2

Alexandria ALEX

Alex-ID: agm096135966 · 空间群: P1 (#1)

基础信息

化学式
Rb(PH2)2
Alex-ID
agm096135966
元素数
3
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
113.58
ų
晶胞参数 a
3.3498
Å
晶胞参数 b
5.4133
Å
晶胞参数 c
6.4418
Å
α 角
103.01
°
β 角
86.36
°
γ 角
90.33
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(PH2)2
Rb
1.00 · 14.3%
P
2.00 · 28.6%
H
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1909
eV/atom
形成能
-0.0688
eV/atom
校正后总能量
-25.2277
eV
原始总能量
-25.2277
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
1.5349
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_164_spg65

分解产物

RbPH2 PH3 Rb3P7

计算时间

2025-04-10 19:56:39

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: agm096135966).

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 agm096135966
data_agm096135966
_cell_length_a     3.34982
_cell_length_b     5.41331
_cell_length_c     6.44181
_cell_angle_alpha  103.00772
_cell_angle_beta   86.35871
_cell_angle_gamma  90.32636
_cell_volume       113.58159
_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 0.66800 0.41734 0.90079 1.00000
  P1 P 0.13926 0.97384 0.11507 1.00000
  P2 P 0.57096 0.11472 0.35145 1.00000
  H1 H 0.25214 0.16721 0.54299 1.00000
  H2 H 0.13406 0.77249 0.66316 1.00000
  H3 H 0.12119 0.67184 0.56068 1.00000
  H4 H 0.61438 0.38255 0.36585 1.00000
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