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RbP8H

Alexandria ALEX

Alex-ID: agm011136832 · 空间群: P1 (#1)

基础信息

化学式
RbP8H
Alex-ID
agm011136832
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
259.64
ų
晶胞参数 a
6.4617
Å
晶胞参数 b
6.5374
Å
晶胞参数 c
7.8362
Å
α 角
66.00
°
β 角
70.44
°
γ 角
60.60
°

组成

元素组成(原子分数)
组成信息
化学式
RbP8H
Rb
1.00 · 10.0%
P
8.00 · 80.0%
H
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0507
eV/atom
形成能
-0.1242
eV/atom
校正后总能量
-48.7282
eV
原始总能量
-48.7282
eV

电子结构

间接带隙
1.7568
eV
直接带隙
1.8815
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC8_52_spg1

分解产物

RbP15 Rb3P11 PH3

计算时间

2024-02-19 13:24:40

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: agm011136832).

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 agm011136832
data_agm011136832
_cell_length_a     6.46173
_cell_length_b     6.53744
_cell_length_c     7.83620
_cell_angle_alpha  66.00322
_cell_angle_beta   70.44241
_cell_angle_gamma  60.59606
_cell_volume       259.63503
_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 0.32497 0.95907 0.37254 1.00000
  P1 P 0.86053 0.70712 0.90421 1.00000
  P2 P 0.08519 0.47295 0.70939 1.00000
  P3 P 0.68369 0.33779 0.65377 1.00000
  P4 P 0.62216 0.00839 0.69669 1.00000
  P5 P 0.60645 0.53248 0.09709 1.00000
  P6 P 0.38970 0.25730 0.87621 1.00000
  P7 P 0.97596 0.16083 0.82713 1.00000
  P8 P 0.82953 0.14679 0.12452 1.00000
  H1 H 0.46398 0.60194 0.95936 1.00000
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