RbNb(ClF)3

Alexandria ALEX

Alex-ID: agm080720889 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

RbNb(ClF)3

Alex-ID

agm080720889

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

1,020.74

Å³

晶胞参数 a

10.0687

晶胞参数 b

10.0687

晶胞参数 c

10.0687

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

RbNb(ClF)3

4.00 · 12.5%

12.00 · 37.5%

能量与稳定性

凸包上方能量

0.0177

eV/atom

形成能

-2.6610

eV/atom

校正后总能量

-161.3949

原始总能量

-161.3949

电子结构

间接带隙

3.0114

直接带隙

3.0193

费米能级态密度

0.0000

总磁矩

0.4792

μB

其他信息

原型 ID

ABC3D3_148_spg198

分解产物

RbNbCl6 RbNbF6

计算时间

2025-03-11 05:03:51

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: agm080720889).

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 agm080720889
data_agm080720889
_cell_length_a     10.06866
_cell_length_b     10.06866
_cell_length_c     10.06866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1020.73878
_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 0.74147 0.74147 0.74147 1.00000
  Rb2 Rb 0.75853 0.25853 0.24147 1.00000
  Rb3 Rb 0.25853 0.24147 0.75853 1.00000
  Rb4 Rb 0.24147 0.75853 0.25853 1.00000
  Nb1 Nb 0.49833 0.49833 0.49833 1.00000
  Nb2 Nb 0.00167 0.50167 0.99833 1.00000
  Nb3 Nb 0.50167 0.99833 0.00167 1.00000
  Nb4 Nb 0.99833 0.00167 0.50167 1.00000
  Cl1 Cl 0.78817 0.56541 0.07728 1.00000
  Cl2 Cl 0.71183 0.43459 0.57728 1.00000
  Cl3 Cl 0.21183 0.06541 0.42272 1.00000
  Cl4 Cl 0.28817 0.93459 0.92272 1.00000
  Cl5 Cl 0.07728 0.78817 0.56541 1.00000
  Cl6 Cl 0.57728 0.71183 0.43459 1.00000
  Cl7 Cl 0.42272 0.21183 0.06541 1.00000
  Cl8 Cl 0.92272 0.28817 0.93459 1.00000
  Cl9 Cl 0.56541 0.07728 0.78817 1.00000
  Cl10 Cl 0.43459 0.57728 0.71183 1.00000
  Cl11 Cl 0.06541 0.42272 0.21183 1.00000
  Cl12 Cl 0.93459 0.92272 0.28817 1.00000
  F1 F 0.07800 0.67214 0.04723 1.00000
  F2 F 0.42200 0.32786 0.54723 1.00000
  F3 F 0.92200 0.17214 0.45277 1.00000
  F4 F 0.57800 0.82786 0.95277 1.00000
  F5 F 0.04723 0.07800 0.67214 1.00000
  F6 F 0.54723 0.42200 0.32786 1.00000
  F7 F 0.45277 0.92200 0.17214 1.00000
  F8 F 0.95277 0.57800 0.82786 1.00000
  F9 F 0.67214 0.04723 0.07800 1.00000
  F10 F 0.32786 0.54723 0.42200 1.00000
  F11 F 0.17214 0.45277 0.92200 1.00000
  F12 F 0.82786 0.95277 0.57800 1.00000

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