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Rb2P4S5

Alexandria ALEX

Alex-ID: agm005659997 · 空间群: P-1 (#2)

基础信息

化学式
Rb2P4S5
Alex-ID
agm005659997
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
362.05
ų
晶胞参数 a
7.6131
Å
晶胞参数 b
9.0814
Å
晶胞参数 c
7.3137
Å
α 角
117.18
°
β 角
55.81
°
γ 角
94.99
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2P4S5
Rb
2.00 · 18.2%
P
4.00 · 36.4%
S
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2405
eV/atom
形成能
-0.6535
eV/atom
校正后总能量
-51.4007
eV
原始总能量
-48.0834
eV

电子结构

间接带隙
0.2615
eV
直接带隙
0.3118
eV
费米能级态密度
0.3589
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_1048_spg2

分解产物

Rb3P4S9 Rb2PS3 P

计算时间

2023-06-22 10:14:05.741780

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: agm005659997).

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 agm005659997
data_agm005659997
_cell_length_a     7.61315
_cell_length_b     9.08137
_cell_length_c     7.31371
_cell_angle_alpha  117.18242
_cell_angle_beta   55.81351
_cell_angle_gamma  94.98820
_cell_volume       362.05319
_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 0.36959 0.73882 0.52748 1.00000
  Rb2 Rb 0.63041 0.26118 0.47252 1.00000
  P1 P 0.36192 0.01605 0.17773 1.00000
  P2 P 0.63808 0.98395 0.82227 1.00000
  P3 P 0.77739 0.75969 0.84938 1.00000
  P4 P 0.22261 0.24031 0.15062 1.00000
  S1 S 0.17781 0.16943 0.88061 1.00000
  S2 S 0.82219 0.83057 0.11939 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  S4 S 0.56979 0.26242 0.00658 1.00000
  S5 S 0.43021 0.73758 0.99342 1.00000
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