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RbCuB2F8

Alexandria ALEX

Alex-ID: agm004875595 · 空间群: R-3 (#148)

基础信息

化学式
RbCuB2F8
Alex-ID
agm004875595
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
170.92
ų
晶胞参数 a
5.0600
Å
晶胞参数 b
5.0600
Å
晶胞参数 c
8.2433
Å
α 角
72.13
°
β 角
72.13
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbCuB2F8
Rb
1.00 · 8.3%
Cu
1.00 · 8.3%
B
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0447
eV/atom
形成能
-2.8932
eV/atom
校正后总能量
-64.5650
eV
原始总能量
-64.5650
eV

电子结构

间接带隙
1.6180
eV
直接带隙
1.6211
eV
费米能级态密度
-0.0001
总磁矩
0.1099
μB

其他信息

原型 ID

ABC2D8_303_spg148

分解产物

CuBF5 RbBF4 Cu BF3

计算时间

2022-08-10 06:13:12.074425

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: agm004875595).

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 agm004875595
data_agm004875595
_cell_length_a     5.06001
_cell_length_b     5.06001
_cell_length_c     8.24332
_cell_angle_alpha  72.12652
_cell_angle_beta   72.12652
_cell_angle_gamma  60.00000
_cell_volume       170.91969
_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 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  B1 B 0.25546 0.25546 0.23361 1.00000
  B2 B 0.74454 0.74454 0.76639 1.00000
  F1 F 0.19383 0.19383 0.41852 1.00000
  F2 F 0.54332 0.26929 0.17555 1.00000
  F3 F 0.80617 0.80617 0.58148 1.00000
  F4 F 0.01184 0.54332 0.17555 1.00000
  F5 F 0.98816 0.45668 0.82445 1.00000
  F6 F 0.26929 0.01184 0.17555 1.00000
  F7 F 0.73071 0.98816 0.82445 1.00000
  F8 F 0.45668 0.73071 0.82445 1.00000
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