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Rb5P3H4

Alexandria ALEX

Alex-ID: agm011136820 · 空间群: P1 (#1)

基础信息

化学式
Rb5P3H4
Alex-ID
agm011136820
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
361.23
ų
晶胞参数 a
5.7294
Å
晶胞参数 b
5.8569
Å
晶胞参数 c
11.2642
Å
α 角
99.15
°
β 角
104.44
°
γ 角
89.33
°

组成

元素组成(原子分数)
组成信息
化学式
Rb5P3H4
Rb
5.00 · 41.7%
P
3.00 · 25.0%
H
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0511
eV/atom
形成能
-0.2913
eV/atom
校正后总能量
-37.5215
eV
原始总能量
-37.5215
eV

电子结构

间接带隙
1.4905
eV
直接带隙
1.5262
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_383_spg1

分解产物

RbPH2 Rb2PH

计算时间

2024-02-19 12:49:06

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: agm011136820).

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 agm011136820
data_agm011136820
_cell_length_a     5.72943
_cell_length_b     5.85689
_cell_length_c     11.26423
_cell_angle_alpha  99.14871
_cell_angle_beta   104.44242
_cell_angle_gamma  89.33122
_cell_volume       361.23359
_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 0.84799 0.27242 0.27834 1.00000
  Rb2 Rb 0.51502 0.87396 0.62190 1.00000
  Rb3 Rb 0.32986 0.77205 0.26806 1.00000
  Rb4 Rb 0.02786 0.35421 0.65107 1.00000
  Rb5 Rb 0.67596 0.70662 0.95332 1.00000
  P1 P 0.15219 0.12012 0.98716 1.00000
  P2 P 0.43165 0.32225 0.45523 1.00000
  P3 P 0.10327 0.88668 0.81360 1.00000
  H1 H 0.49683 0.36904 0.59027 1.00000
  H2 H 0.79469 0.74407 0.20496 1.00000
  H3 H 0.17791 0.35641 0.96461 1.00000
  H4 H 0.40850 0.12961 0.05274 1.00000
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