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Rb2P2H5

Alexandria ALEX

Alex-ID: agm007020175 · 空间群: P1 (#1)

基础信息

化学式
Rb2P2H5
Alex-ID
agm007020175
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
161.20
ų
晶胞参数 a
4.5641
Å
晶胞参数 b
5.9321
Å
晶胞参数 c
5.9626
Å
α 角
92.44
°
β 角
88.41
°
γ 角
91.03
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2P2H5
Rb
2.00 · 22.2%
P
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1518
eV/atom
形成能
-0.1728
eV/atom
校正后总能量
-30.5087
eV
原始总能量
-30.5087
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
1.4090
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_233_spg12

分解产物

RbPH2 RbPH10

计算时间

2024-01-27 21:01:54.022766

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: agm007020175).

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 agm007020175
data_agm007020175
_cell_length_a     4.56408
_cell_length_b     5.93213
_cell_length_c     5.96264
_cell_angle_alpha  92.43697
_cell_angle_beta   88.40508
_cell_angle_gamma  91.03346
_cell_volume       161.20495
_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 0.46269 0.74428 0.21672 1.00000
  Rb2 Rb 0.47574 0.23951 0.72140 1.00000
  P1 P 0.96334 0.21683 0.15416 1.00000
  P2 P 0.01458 0.75071 0.74423 1.00000
  H1 H 0.95530 0.41681 0.29590 1.00000
  H2 H 0.00101 0.55092 0.59899 1.00000
  H3 H 0.46111 0.23016 0.20065 1.00000
  H4 H 0.70363 0.77969 0.72684 1.00000
  H5 H 0.96260 0.07108 0.34110 1.00000
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