导航

HEAS Data Platform · 材料科学计算数据库

Rb5(PS6)2

Alexandria ALEX

Alex-ID: agm005647490 · 空间群: P-1 (#2)

基础信息

化学式
Rb5(PS6)2
Alex-ID
agm005647490
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
614.26
ų
晶胞参数 a
10.3157
Å
晶胞参数 b
10.6194
Å
晶胞参数 c
19.2466
Å
α 角
154.13
°
β 角
137.87
°
γ 角
45.90
°

组成

元素组成(原子分数)
组成信息
化学式
Rb5(PS6)2
Rb
5.00 · 26.3%
P
2.00 · 10.5%
S
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1703
eV/atom
形成能
-0.9766
eV/atom
校正后总能量
-83.7417
eV
原始总能量
-75.7802
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
6.0698
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_524_spg2

分解产物

RbS3 Rb4P2S9

计算时间

2023-06-26 09:09:59.157316

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: agm005647490).

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 agm005647490
data_agm005647490
_cell_length_a     10.31568
_cell_length_b     10.61943
_cell_length_c     19.24656
_cell_angle_alpha  154.12750
_cell_angle_beta   137.86681
_cell_angle_gamma  45.90263
_cell_volume       614.25723
_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 0.66328 0.61678 0.42279 1.00000
  Rb2 Rb 0.72280 0.80762 0.26297 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Rb4 Rb 0.27720 0.19238 0.73703 1.00000
  Rb5 Rb 0.33672 0.38322 0.57721 1.00000
  P1 P 0.27064 0.98149 0.97162 1.00000
  P2 P 0.72936 0.01851 0.02838 1.00000
  S1 S 0.22915 0.89507 0.16973 1.00000
  S2 S 0.03134 0.18274 0.18668 1.00000
  S3 S 0.30481 0.32910 0.22856 1.00000
  S4 S 0.02392 0.58810 0.42480 1.00000
  S5 S 0.19090 0.71812 0.33572 1.00000
  S6 S 0.52141 0.32175 0.06244 1.00000
  S7 S 0.47859 0.67825 0.93756 1.00000
  S8 S 0.97608 0.41190 0.57520 1.00000
  S9 S 0.80910 0.28188 0.66428 1.00000
  S10 S 0.96866 0.81726 0.81332 1.00000
  S11 S 0.69519 0.67090 0.77144 1.00000
  S12 S 0.77085 0.10493 0.83027 1.00000
获取直接链接