导航

HEAS Data Platform · 材料科学计算数据库

Rb4P4H3

Alexandria ALEX

Alex-ID: agm011136847 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Rb4P4H3
Alex-ID
agm011136847
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
317.05
ų
晶胞参数 a
6.4673
Å
晶胞参数 b
6.4673
Å
晶胞参数 c
10.2018
Å
α 角
88.03
°
β 角
88.03
°
γ 角
48.03
°

组成

元素组成（原子分数）
组成信息
化学式
Rb4P4H3
Rb
4.00 · 36.4%
P
4.00 · 36.4%
H
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0267
eV/atom
形成能
-0.3491
eV/atom
校正后总能量
-39.0693
eV
原始总能量
-39.0693
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
1.9316
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_551_spg8

分解产物

RbPH2 Rb2P3 Rb2PH

计算时间

2024-02-19 12:39:11

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: agm011136847).

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 agm011136847
data_agm011136847
_cell_length_a     6.46731
_cell_length_b     6.46731
_cell_length_c     10.20180
_cell_angle_alpha  88.03282
_cell_angle_beta   88.03282
_cell_angle_gamma  48.03495
_cell_volume       317.05131
_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 0.99968 0.99968 0.12314 1.00000
  Rb2 Rb 0.26560 0.26560 0.37117 1.00000
  Rb3 Rb 0.26163 0.26163 0.85062 1.00000
  Rb4 Rb 0.55582 0.55582 0.60282 1.00000
  P1 P 0.70793 0.70793 0.10651 1.00000
  P2 P 0.96252 0.96252 0.78541 1.00000
  P3 P 0.95408 0.95408 0.43944 1.00000
  P4 P 0.85131 0.85131 0.61483 1.00000
  H1 H 0.62267 0.62267 0.21167 1.00000
  H2 H 0.87279 0.87279 0.88626 1.00000
  H3 H 0.62401 0.62401 0.00706 1.00000
获取直接链接