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Rb4PH6

Alexandria ALEX

Alex-ID: agm011136826 · 空间群: Cm (#8)

基础信息

化学式
Rb4PH6
Alex-ID
agm011136826
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
268.51
ų
晶胞参数 a
8.6488
Å
晶胞参数 b
8.6488
Å
晶胞参数 c
7.7133
Å
α 角
69.59
°
β 角
69.59
°
γ 角
29.94
°

组成

元素组成(原子分数)
组成信息
化学式
Rb4PH6
Rb
4.00 · 36.4%
P
1.00 · 9.1%
H
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1485
eV/atom
形成能
-0.1147
eV/atom
校正后总能量
-29.9807
eV
原始总能量
-29.9807
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1023
eV
费米能级态密度
4.1036
总磁矩
1.0607
μB

其他信息

原型 ID

AB4C6_809_spg8

分解产物

RbPH2 RbPH10 RbH

计算时间

2024-02-19 18:18:07

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: agm011136826).

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 agm011136826
data_agm011136826
_cell_length_a     8.64885
_cell_length_b     8.64885
_cell_length_c     7.71327
_cell_angle_alpha  69.58794
_cell_angle_beta   69.58794
_cell_angle_gamma  29.93558
_cell_volume       268.50599
_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 0.37877 0.37877 0.26306 1.00000
  Rb2 Rb 0.65759 0.65759 0.47747 1.00000
  Rb3 Rb 0.93686 0.93686 0.78538 1.00000
  Rb4 Rb 0.66678 0.66678 0.94852 1.00000
  P1 P 0.03738 0.03738 0.31079 1.00000
  H1 H 0.80118 0.80118 0.13528 1.00000
  H2 H 0.22859 0.22859 0.63170 1.00000
  H3 H 0.51660 0.51660 0.85276 1.00000
  H4 H 0.29323 0.29323 0.81392 1.00000
  H5 H 0.02529 0.02529 0.13475 1.00000
  H6 H 0.30547 0.30547 0.90143 1.00000
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