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Rb2Sn(ClF2)2

Alexandria ALEX

Alex-ID: agm004565617 · 空间群: I4/mmm (#139)

基础信息

化学式
Rb2Sn(ClF2)2
Alex-ID
agm004565617
元素数
4
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
210.64
ų
晶胞参数 a
6.5806
Å
晶胞参数 b
6.5806
Å
晶胞参数 c
6.5806
Å
α 角
96.02
°
β 角
116.59
°
γ 角
116.59
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Sn(ClF2)2
Rb
2.00 · 22.2%
Sn
1.00 · 11.1%
Cl
2.00 · 22.2%
F
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0228
eV/atom
形成能
-2.6396
eV/atom
校正后总能量
-37.8845
eV
原始总能量
-37.8845
eV

电子结构

间接带隙
4.0622
eV
直接带隙
4.0622
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_166_spg139

分解产物

Rb2SnCl6 Rb2SnF6

计算时间

2022-06-19 13:26:44.206255

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: agm004565617).

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 agm004565617
data_agm004565617
_cell_length_a     6.58060
_cell_length_b     6.58060
_cell_length_c     6.58060
_cell_angle_alpha  96.02368
_cell_angle_beta   116.58534
_cell_angle_gamma  116.58534
_cell_volume       210.64260
_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 0.50000 0.75000 0.25000 1.00000
  Rb2 Rb 0.50000 0.25000 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.72423 0.72423 1.00000
  Cl2 Cl 1.00000 0.27577 0.27577 1.00000
  F1 F 0.00000 0.79368 0.20632 1.00000
  F2 F 0.58736 0.79368 0.79368 1.00000
  F3 F 0.00000 0.20632 0.79368 1.00000
  F4 F 0.41264 0.20632 0.20632 1.00000
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