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Rb3W(IF3)2

Alexandria ALEX

Alex-ID: agm004662829 · 空间群: C2/m (#12)

基础信息

化学式
Rb3W(IF3)2
Alex-ID
agm004662829
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
402.40
ų
晶胞参数 a
5.6322
Å
晶胞参数 b
8.2360
Å
晶胞参数 c
9.6256
Å
α 角
115.33
°
β 角
93.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3W(IF3)2
Rb
3.00 · 25.0%
W
1.00 · 8.3%
I
2.00 · 16.7%
F
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-2.4553
eV/atom
校正后总能量
-56.9433
eV
原始总能量
-52.5923
eV

电子结构

间接带隙
1.8869
eV
直接带隙
1.8869
eV
费米能级态密度
0.0000
总磁矩
1.0002
μB

其他信息

原型 ID

AB2C3D6_226_spg65

分解产物

RbI3 Rb2WF6 RbI

计算时间

2022-06-27 10:17:21.936644

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: agm004662829).

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 agm004662829
data_agm004662829
_cell_length_a     5.63225
_cell_length_b     8.23602
_cell_length_c     9.62564
_cell_angle_alpha  115.32910
_cell_angle_beta   93.97117
_cell_angle_gamma  90.00000
_cell_volume       402.39627
_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 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  I1 I 0.98640 0.69846 0.39692 1.00000
  I2 I 0.01360 0.30154 0.60308 1.00000
  F1 F 0.73268 0.17934 0.01268 1.00000
  F2 F 0.26732 0.82066 0.98732 1.00000
  F3 F 0.50686 0.88667 0.77334 1.00000
  F4 F 0.49314 0.11333 0.22666 1.00000
  F5 F 0.26732 0.16666 0.98732 1.00000
  F6 F 0.73268 0.83334 0.01268 1.00000
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