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Rb4PH2

Alexandria ALEX

Alex-ID: agm011136845 · 空间群: Cm (#8)

基础信息

化学式
Rb4PH2
Alex-ID
agm011136845
元素数
3
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
286.13
ų
晶胞参数 a
9.8806
Å
晶胞参数 b
9.8806
Å
晶胞参数 c
5.5483
Å
α 角
74.01
°
β 角
74.01
°
γ 角
33.47
°

组成

元素组成(原子分数)
组成信息
化学式
Rb4PH2
Rb
4.00 · 57.1%
P
1.00 · 14.3%
H
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0499
eV/atom
形成能
-0.2090
eV/atom
校正后总能量
-17.2227
eV
原始总能量
-17.2227
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1810
eV
费米能级态密度
1.9660
总磁矩
0.2710
μB

其他信息

原型 ID

AB2C4_3330_spg2

分解产物

Rb2PH Rb RbH

计算时间

2024-02-19 12:29:52

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: agm011136845).

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 agm011136845
data_agm011136845
_cell_length_a     9.88055
_cell_length_b     9.88055
_cell_length_c     5.54830
_cell_angle_alpha  74.01051
_cell_angle_beta   74.01051
_cell_angle_gamma  33.47470
_cell_volume       286.13307
_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 0.84031 0.84031 0.76033 1.00000
  Rb2 Rb 0.47682 0.47682 0.06218 1.00000
  Rb3 Rb 0.17826 0.17826 0.84227 1.00000
  Rb4 Rb 0.67373 0.67373 0.36332 1.00000
  P1 P 0.28779 0.28779 0.20404 1.00000
  H1 H 0.65194 0.65194 0.88430 1.00000
  H2 H 0.32573 0.32573 0.39729 1.00000
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