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RbCu(BrF4)2

Alexandria ALEX

Alex-ID: agm004875463 · 空间群: C2/m (#12)

基础信息

化学式
RbCu(BrF4)2
Alex-ID
agm004875463
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
222.13
ų
晶胞参数 a
6.1217
Å
晶胞参数 b
6.4939
Å
晶胞参数 c
7.6717
Å
α 角
57.35
°
β 角
66.49
°
γ 角
61.88
°

组成

元素组成(原子分数)
组成信息
化学式
RbCu(BrF4)2
Rb
1.00 · 8.3%
Cu
1.00 · 8.3%
Br
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1549
eV/atom
形成能
-1.5649
eV/atom
校正后总能量
-38.6163
eV
原始总能量
-38.6163
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0115
eV
费米能级态密度
8.0163
总磁矩
2.0172
μB

其他信息

原型 ID

ABC2D8_542_spg12

分解产物

RbBrF4 CuF2 Br BrF3

计算时间

2022-12-20 05:59:50.772304

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: agm004875463).

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 agm004875463
data_agm004875463
_cell_length_a     6.12168
_cell_length_b     6.49390
_cell_length_c     7.67167
_cell_angle_alpha  57.34967
_cell_angle_beta   66.48559
_cell_angle_gamma  61.87865
_cell_volume       222.13044
_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
  Br1 Br 0.26186 0.29372 0.18256 1.00000
  Br2 Br 0.73814 0.70628 0.81744 1.00000
  F1 F 0.74158 0.97427 0.54257 1.00000
  F2 F 0.74137 0.42399 0.09327 1.00000
  F3 F 0.25842 0.02573 0.45743 1.00000
  F4 F 0.25863 0.57601 0.90673 1.00000
  F5 F 0.79788 0.81244 0.18069 1.00000
  F6 F 0.20212 0.18756 0.81931 1.00000
  F7 F 0.20898 0.81244 0.18069 1.00000
  F8 F 0.79102 0.18756 0.81931 1.00000
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