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RbP2H7

Alexandria ALEX

Alex-ID: agm006200545 · 空间群: C2/m (#12)

基础信息

化学式
RbP2H7
Alex-ID
agm006200545
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
127.67
ų
晶胞参数 a
7.6950
Å
晶胞参数 b
6.8129
Å
晶胞参数 c
6.8061
Å
α 角
29.30
°
β 角
66.59
°
γ 角
51.84
°

组成

元素组成(原子分数)
组成信息
化学式
RbP2H7
P
2.00 · 20.0%
Rb
1.00 · 10.0%
H
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.1575
eV/atom
形成能
-0.0607
eV/atom
校正后总能量
-35.0728
eV
原始总能量
-35.0728
eV

电子结构

间接带隙
0.3394
eV
直接带隙
0.6566
eV
费米能级态密度
0.0691
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_746_spg2

分解产物

RbPH2 RbPH10 PH3

计算时间

2024-02-06 14:03:44

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: agm006200545).

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 agm006200545
data_agm006200545
_cell_length_a     7.69500
_cell_length_b     6.81287
_cell_length_c     6.80608
_cell_angle_alpha  29.29620
_cell_angle_beta   66.59380
_cell_angle_gamma  51.84446
_cell_volume       127.66521
_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
  P1 P 0.89694 0.84987 0.64843 1.00000
  P2 P 0.10306 0.15013 0.35157 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.34081 0.75987 0.43567 1.00000
  H3 H 0.40887 0.93569 0.74890 1.00000
  H4 H 0.59113 0.06431 0.25110 1.00000
  H5 H 0.56151 0.04727 0.17383 1.00000
  H6 H 0.43849 0.95273 0.82617 1.00000
  H7 H 0.65919 0.24013 0.56433 1.00000
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