Rb3V2Br9

Alexandria ALEX

Alex-ID: agm005609879 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

Rb3V2Br9

Alex-ID

agm005609879

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

955.29

Å³

晶胞参数 a

9.9713

晶胞参数 b

9.9713

晶胞参数 c

9.9713

α 角

80.58

β 角

80.58

γ 角

80.58

组成

元素组成（原子分数）

组成信息

化学式

Rb3V2Br9

6.00 · 21.4%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0128

eV/atom

形成能

-1.2627

eV/atom

校正后总能量

-107.7485

原始总能量

-107.7485

电子结构

间接带隙

0.0150

直接带隙

0.0307

费米能级态密度

27.4179

总磁矩

8.0000

μB

其他信息

原型 ID

A2B3C9_101_spg167

分解产物

Rb3V2Br9

计算时间

2023-06-15 03:22:44.006230

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: agm005609879).

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 agm005609879
data_agm005609879
_cell_length_a     9.97133
_cell_length_b     9.97133
_cell_length_c     9.97133
_cell_angle_alpha  80.58204
_cell_angle_beta   80.58204
_cell_angle_gamma  80.58204
_cell_volume       955.28955
_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 0.40775 0.75000 0.09225 1.00000
  Rb2 Rb 0.25000 0.90775 0.59225 1.00000
  Rb3 Rb 0.90775 0.59225 0.25000 1.00000
  Rb4 Rb 0.09225 0.40775 0.75000 1.00000
  Rb5 Rb 0.75000 0.09225 0.40775 1.00000
  Rb6 Rb 0.59225 0.25000 0.90775 1.00000
  V1 V 0.16931 0.16931 0.16931 1.00000
  V2 V 0.66931 0.66931 0.66931 1.00000
  V3 V 0.83069 0.83069 0.83069 1.00000
  V4 V 0.33069 0.33069 0.33069 1.00000
  Br1 Br 0.73445 0.90011 0.06169 1.00000
  Br2 Br 0.09989 0.93831 0.26555 1.00000
  Br3 Br 0.25000 0.40829 0.09171 1.00000
  Br4 Br 0.59989 0.76555 0.43831 1.00000
  Br5 Br 0.59171 0.90829 0.75000 1.00000
  Br6 Br 0.90829 0.75000 0.59171 1.00000
  Br7 Br 0.23445 0.56169 0.40011 1.00000
  Br8 Br 0.56169 0.40011 0.23445 1.00000
  Br9 Br 0.93831 0.26555 0.09989 1.00000
  Br10 Br 0.06169 0.73445 0.90011 1.00000
  Br11 Br 0.43831 0.59989 0.76555 1.00000
  Br12 Br 0.40829 0.09171 0.25000 1.00000
  Br13 Br 0.76555 0.43831 0.59989 1.00000
  Br14 Br 0.09171 0.25000 0.40829 1.00000
  Br15 Br 0.40011 0.23445 0.56169 1.00000
  Br16 Br 0.75000 0.59171 0.90829 1.00000
  Br17 Br 0.90011 0.06169 0.73445 1.00000
  Br18 Br 0.26555 0.09989 0.93831 1.00000

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