RbS2F11

Alexandria ALEX

Alex-ID: agm018672292 · 空间群: Ima2 (#46)

Alexandria Database API

基础信息

化学式

RbS2F11

Alex-ID

agm018672292

元素数

位点数

空间群

Ima2 (#46)

晶系

orthorhombic

体积

504.02

Å³

晶胞参数 a

8.6965

晶胞参数 b

8.6965

晶胞参数 c

8.6965

α 角

113.15

β 角

109.92

γ 角

105.44

组成

元素组成（原子分数）

组成信息

化学式

RbS2F11

2.00 · 7.1%

4.00 · 14.3%

22.00 · 78.6%

能量与稳定性

凸包上方能量

0.0267

eV/atom

形成能

-2.2992

eV/atom

校正后总能量

-114.0742

原始总能量

-111.4203

电子结构

间接带隙

2.7639

直接带隙

2.7805

费米能级态密度

0.0000

总磁矩

-0.0009

μB

其他信息

原型 ID

AB2C11_31_spg46

分解产物

RbSF5 SF6

计算时间

2025-01-29 18:20:51

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: agm018672292).

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 agm018672292
data_agm018672292
_cell_length_a     8.69654
_cell_length_b     8.69654
_cell_length_c     8.69654
_cell_angle_alpha  113.14680
_cell_angle_beta   109.91881
_cell_angle_gamma  105.43966
_cell_volume       504.01552
_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 0.00000 0.13275 0.13275 1.00000
  Rb2 Rb 0.50000 0.13275 0.63275 1.00000
  S1 S 0.92229 0.80228 0.37999 1.00000
  S2 S 0.49933 0.62498 0.62566 1.00000
  S3 S 0.50067 0.12633 0.12566 1.00000
  S4 S 0.07771 0.45770 0.87999 1.00000
  F1 F 0.98290 0.64883 0.39192 1.00000
  F2 F 0.48129 0.79006 0.55613 1.00000
  F3 F 0.73393 0.79006 0.80877 1.00000
  F4 F 0.26607 0.07484 0.05613 1.00000
  F5 F 0.75692 0.64883 0.16593 1.00000
  F6 F 0.24308 0.40901 0.89192 1.00000
  F7 F 0.01710 0.40901 0.66593 1.00000
  F8 F 0.51871 0.07484 0.30877 1.00000
  F9 F 0.79426 0.76048 0.46622 1.00000
  F10 F 0.20574 0.67196 0.96622 1.00000
  F11 F 0.05585 0.85053 0.29469 1.00000
  F12 F 0.44687 0.72968 0.78281 1.00000
  F13 F 0.55313 0.33595 0.28281 1.00000
  F14 F 0.94415 0.23884 0.79469 1.00000
  F15 F 0.09272 0.96072 0.59422 1.00000
  F16 F 0.25833 0.47494 0.46649 1.00000
  F17 F 0.50844 0.47494 0.71661 1.00000
  F18 F 0.49156 0.20817 0.96649 1.00000
  F19 F 0.86650 0.96072 0.36800 1.00000
  F20 F 0.13350 0.50150 0.09422 1.00000
  F21 F 0.90728 0.50150 0.86800 1.00000
  F22 F 0.74167 0.20817 0.21661 1.00000

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