导航

HEAS Data Platform · 材料科学计算数据库

Rb2ZnS9

Alexandria ALEX

Alex-ID: agm101929331 · 空间群: P1 (#1)

基础信息

化学式
Rb2ZnS9
Alex-ID
agm101929331
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
354.31
ų
晶胞参数 a
4.7664
Å
晶胞参数 b
9.0625
Å
晶胞参数 c
9.8628
Å
α 角
121.09
°
β 角
103.62
°
γ 角
81.17
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2ZnS9
Rb
2.00 · 16.7%
Zn
1.00 · 8.3%
S
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1228
eV/atom
形成能
-0.8428
eV/atom
校正后总能量
-50.4742
eV
原始总能量
-44.5030
eV

电子结构

间接带隙
1.2593
eV
直接带隙
1.3399
eV
费米能级态密度
-0.0037
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_251_spg65

分解产物

RbS3 RbS7 ZnS

计算时间

2025-05-21 12:45:22

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: agm101929331).

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 agm101929331
data_agm101929331
_cell_length_a     4.76638
_cell_length_b     9.06246
_cell_length_c     9.86279
_cell_angle_alpha  121.09127
_cell_angle_beta   103.61549
_cell_angle_gamma  81.16522
_cell_volume       354.30912
_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 0.50015 0.30807 0.66418 1.00000
  Rb2 Rb 0.47979 0.66853 0.34597 1.00000
  Zn1 Zn 0.96134 0.01248 0.95580 1.00000
  S1 S 0.52849 0.14329 0.89787 1.00000
  S2 S 0.04762 0.56962 0.95177 1.00000
  S3 S 0.06780 0.40954 0.39505 1.00000
  S4 S 0.77250 0.74382 0.91657 1.00000
  S5 S 0.50960 0.86097 0.10516 1.00000
  S6 S 0.25180 0.93488 0.74893 1.00000
  S7 S 0.24944 0.26260 0.19688 1.00000
  S8 S 0.01772 0.97267 0.56686 1.00000
  S9 S 0.61374 0.11352 0.25497 1.00000
获取直接链接