Rb5(BS3)2

Alexandria ALEX

Alex-ID: agm005673232 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Rb5(BS3)2

Alex-ID

agm005673232

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

878.12

Å³

晶胞参数 a

7.3993

晶胞参数 b

7.3993

晶胞参数 c

16.7113

α 角

85.32

β 角

85.32

γ 角

74.76

组成

元素组成（原子分数）

组成信息

化学式

Rb5(BS3)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

0.0667

eV/atom

形成能

-1.2177

eV/atom

校正后总能量

-117.5742

原始总能量

-109.6127

电子结构

间接带隙

0.0637

直接带隙

0.0759

费米能级态密度

12.0869

总磁矩

2.0686

μB

其他信息

原型 ID

A2B5C6_36_spg15

分解产物

Rb2S3 Rb3BS3 RbBS2

计算时间

2023-06-19 16:45:02.589306

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: agm005673232).

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 agm005673232
data_agm005673232
_cell_length_a     7.39933
_cell_length_b     7.39933
_cell_length_c     16.71129
_cell_angle_alpha  85.32220
_cell_angle_beta   85.32221
_cell_angle_gamma  74.76376
_cell_volume       878.12280
_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 0.71227 0.23331 0.99830 1.00000
  Rb2 Rb 0.76669 0.28773 0.50170 1.00000
  Rb3 Rb 0.28773 0.76669 0.00170 1.00000
  Rb4 Rb 0.23331 0.71227 0.49830 1.00000
  Rb5 Rb 0.71417 0.94719 0.69708 1.00000
  Rb6 Rb 0.05281 0.28583 0.80292 1.00000
  Rb7 Rb 0.28583 0.05281 0.30292 1.00000
  Rb8 Rb 0.94719 0.71417 0.19708 1.00000
  Rb9 Rb 0.31437 0.68563 0.75000 1.00000
  Rb10 Rb 0.68563 0.31437 0.25000 1.00000
  B1 B 0.25019 0.20997 0.58548 1.00000
  B2 B 0.79003 0.74981 0.91452 1.00000
  B3 B 0.74981 0.79003 0.41452 1.00000
  B4 B 0.20997 0.25019 0.08548 1.00000
  S1 S 0.11242 0.05517 0.63475 1.00000
  S2 S 0.94483 0.88758 0.86525 1.00000
  S3 S 0.88758 0.94483 0.36525 1.00000
  S4 S 0.05517 0.11242 0.13475 1.00000
  S5 S 0.37654 0.32689 0.64568 1.00000
  S6 S 0.67311 0.62346 0.85432 1.00000
  S7 S 0.62346 0.67311 0.35432 1.00000
  S8 S 0.32689 0.37654 0.14568 1.00000
  S9 S 0.74236 0.75100 0.52260 1.00000
  S10 S 0.24900 0.25764 0.97740 1.00000
  S11 S 0.25764 0.24900 0.47740 1.00000
  S12 S 0.75100 0.74236 0.02260 1.00000

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