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Rb2VI6

Alexandria ALEX

Alex-ID: agm005691733 · 空间群: P2_1/c (#14)

基础信息

化学式
Rb2VI6
Alex-ID
agm005691733
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
765.29
ų
晶胞参数 a
7.8501
Å
晶胞参数 b
12.4148
Å
晶胞参数 c
7.8528
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.37
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2VI6
Rb
4.00 · 22.2%
V
2.00 · 11.1%
I
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0269
eV/atom
形成能
-0.8551
eV/atom
校正后总能量
-56.1008
eV
原始总能量
-56.1008
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
14.4604
总磁矩
1.8387
μB

其他信息

原型 ID

AB2C6_406_spg128

分解产物

RbI3 VI3 RbI

计算时间

2023-07-10 16:09:58.765180

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: agm005691733).

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 agm005691733
data_agm005691733
_cell_length_a     7.85006
_cell_length_b     12.41477
_cell_length_c     7.85276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.36701
_cell_volume       765.28847
_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 0.00571 0.24994 0.51015 1.00000
  Rb2 Rb 0.49429 0.25006 0.01015 1.00000
  Rb3 Rb 0.50571 0.74994 0.98985 1.00000
  Rb4 Rb 0.99429 0.75006 0.48985 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  I1 I 0.00821 0.72461 0.99563 1.00000
  I2 I 0.19354 0.49941 0.28741 1.00000
  I3 I 0.21229 0.00448 0.30658 1.00000
  I4 I 0.28771 0.49552 0.80658 1.00000
  I5 I 0.30646 0.00059 0.78741 1.00000
  I6 I 0.49179 0.77539 0.49563 1.00000
  I7 I 0.99179 0.27539 0.00437 1.00000
  I8 I 0.80646 0.50059 0.71259 1.00000
  I9 I 0.78771 0.99552 0.69342 1.00000
  I10 I 0.71229 0.50448 0.19342 1.00000
  I11 I 0.69354 0.99941 0.21259 1.00000
  I12 I 0.50821 0.22461 0.50437 1.00000
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