RbS5

Alexandria ALEX

Alex-ID: agm014288253 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbS5

Alex-ID

agm014288253

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

817.57

Å³

晶胞参数 a

8.6729

晶胞参数 b

10.2790

晶胞参数 c

10.3453

α 角

113.73

β 角

96.00

γ 角

99.51

组成

元素组成（原子分数）

组成信息

化学式

RbS5

4.00 · 16.7%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0320

eV/atom

形成能

-0.8386

eV/atom

校正后总能量

-106.5466

原始总能量

-93.2774

电子结构

间接带隙

0.9898

直接带隙

0.9967

费米能级态密度

-0.0463

总磁矩

0.0000

μB

其他信息

原型 ID

AB5_1806_spg2

分解产物

RbS3 RbS7

计算时间

2024-10-26 12:59:35.677224

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: agm014288253).

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 agm014288253
data_agm014288253
_cell_length_a     8.67293
_cell_length_b     10.27902
_cell_length_c     10.34531
_cell_angle_alpha  113.73407
_cell_angle_beta   96.00300
_cell_angle_gamma  99.51384
_cell_volume       817.57100
_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 0.31238 0.15930 0.01495 1.00000
  Rb2 Rb 0.75786 0.13682 0.53733 1.00000
  Rb3 Rb 0.24214 0.86318 0.46267 1.00000
  Rb4 Rb 0.68762 0.84070 0.98505 1.00000
  S1 S 0.27484 0.21328 0.43451 1.00000
  S2 S 0.84510 0.33580 0.00715 1.00000
  S3 S 0.57180 0.01935 0.77930 1.00000
  S4 S 0.13257 0.16341 0.70602 1.00000
  S5 S 0.24817 0.48325 0.27498 1.00000
  S6 S 0.93029 0.24204 0.27694 1.00000
  S7 S 0.06971 0.75796 0.72306 1.00000
  S8 S 0.75183 0.51675 0.72502 1.00000
  S9 S 0.86743 0.83659 0.29398 1.00000
  S10 S 0.42820 0.98065 0.22070 1.00000
  S11 S 0.15490 0.66420 0.99285 1.00000
  S12 S 0.72516 0.78672 0.56549 1.00000
  S13 S 0.31143 0.26132 0.64293 1.00000
  S14 S 0.62944 0.24318 0.86851 1.00000
  S15 S 0.15045 0.40939 0.40174 1.00000
  S16 S 0.79903 0.35796 0.21039 1.00000
  S17 S 0.20097 0.64204 0.78961 1.00000
  S18 S 0.84955 0.59061 0.59826 1.00000
  S19 S 0.37056 0.75682 0.13149 1.00000
  S20 S 0.68857 0.73868 0.35707 1.00000

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