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Rb2P4H5

Alexandria ALEX

Alex-ID: agm011136834 · 空间群: P1 (#1)

基础信息

化学式
Rb2P4H5
Alex-ID
agm011136834
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
248.27
ų
晶胞参数 a
4.3960
Å
晶胞参数 b
5.8696
Å
晶胞参数 c
9.8492
Å
α 角
92.95
°
β 角
101.94
°
γ 角
90.32
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2P4H5
Rb
2.00 · 18.2%
P
4.00 · 36.4%
H
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0595
eV/atom
形成能
-0.2361
eV/atom
校正后总能量
-42.3701
eV
原始总能量
-42.3701
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
1.2736
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_1786_spg1

分解产物

RbPH2 PH3 Rb3P7

计算时间

2024-02-19 13:16:26

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: agm011136834).

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 agm011136834
data_agm011136834
_cell_length_a     4.39598
_cell_length_b     5.86961
_cell_length_c     9.84921
_cell_angle_alpha  92.94863
_cell_angle_beta   101.94349
_cell_angle_gamma  90.31809
_cell_volume       248.27173
_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 0.96739 0.96671 0.99457 1.00000
  Rb2 Rb 0.20891 0.70355 0.51317 1.00000
  P1 P 0.58723 0.85216 0.25508 1.00000
  P2 P 0.35853 0.19423 0.74170 1.00000
  P3 P 0.77593 0.30835 0.66365 1.00000
  P4 P 0.37156 0.44795 0.91481 1.00000
  H1 H 0.74016 0.13151 0.55463 1.00000
  H2 H 0.69839 0.45106 0.97417 1.00000
  H3 H 0.79771 0.68103 0.22294 1.00000
  H4 H 0.83128 0.02209 0.29095 1.00000
  H5 H 0.39496 0.65836 0.84705 1.00000
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