Rb5(ZrS3)2

Alexandria ALEX

Alex-ID: agm005673443 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Rb5(ZrS3)2

Alex-ID

agm005673443

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

982.01

Å³

晶胞参数 a

7.9533

晶胞参数 b

7.9533

晶胞参数 c

17.5661

α 角

80.01

β 角

80.01

γ 角

64.56

组成

元素组成（原子分数）

组成信息

化学式

Rb5(ZrS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0310

eV/atom

形成能

-1.6819

eV/atom

校正后总能量

-137.1276

原始总能量

-129.1660

电子结构

间接带隙

0.6531

直接带隙

0.6794

费米能级态密度

-0.4125

总磁矩

2.0025

μB

其他信息

原型 ID

A2B5C6_3_spg15

分解产物

Rb4ZrS4 Rb2ZrS3 ZrS

计算时间

2023-06-21 00:33:20.178251

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: agm005673443).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005673443
data_agm005673443
_cell_length_a     7.95328
_cell_length_b     7.95327
_cell_length_c     17.56607
_cell_angle_alpha  80.00876
_cell_angle_beta   80.00877
_cell_angle_gamma  64.55675
_cell_volume       982.01298
_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 0.68674 0.21155 0.99901 1.00000
  Rb2 Rb 0.78845 0.31326 0.50099 1.00000
  Rb3 Rb 0.31326 0.78845 0.00099 1.00000
  Rb4 Rb 0.21155 0.68674 0.49901 1.00000
  Rb5 Rb 0.73521 0.95097 0.72407 1.00000
  Rb6 Rb 0.04903 0.26479 0.77593 1.00000
  Rb7 Rb 0.26479 0.04903 0.27593 1.00000
  Rb8 Rb 0.95097 0.73521 0.22407 1.00000
  Rb9 Rb 0.35716 0.64284 0.75000 1.00000
  Rb10 Rb 0.64284 0.35716 0.25000 1.00000
  Zr1 Zr 0.35402 0.09906 0.57251 1.00000
  Zr2 Zr 0.90094 0.64598 0.92749 1.00000
  Zr3 Zr 0.64598 0.90094 0.42749 1.00000
  Zr4 Zr 0.09906 0.35402 0.07251 1.00000
  S1 S 0.09249 0.02431 0.62681 1.00000
  S2 S 0.97569 0.90751 0.87319 1.00000
  S3 S 0.90751 0.97569 0.37319 1.00000
  S4 S 0.02431 0.09249 0.12681 1.00000
  S5 S 0.38942 0.31958 0.64052 1.00000
  S6 S 0.68042 0.61058 0.85948 1.00000
  S7 S 0.61058 0.68042 0.35948 1.00000
  S8 S 0.31958 0.38942 0.14052 1.00000
  S9 S 0.64482 0.79820 0.57057 1.00000
  S10 S 0.20180 0.35518 0.92943 1.00000
  S11 S 0.35518 0.20180 0.42943 1.00000
  S12 S 0.79820 0.64482 0.07057 1.00000

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