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RbBiO4F3

Alexandria ALEX

Alex-ID: agm085774060 · 空间群: Cm (#8)

基础信息

化学式
RbBiO4F3
Alex-ID
agm085774060
元素数
4
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
161.47
ų
晶胞参数 a
4.4645
Å
晶胞参数 b
4.4640
Å
晶胞参数 c
8.2243
Å
α 角
96.96
°
β 角
83.07
°
γ 角
92.12
°

组成

元素组成(原子分数)
组成信息
化学式
RbBiO4F3
Rb
1.00 · 11.1%
Bi
1.00 · 11.1%
O
4.00 · 44.4%
F
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0560
eV/atom
形成能
-1.8456
eV/atom
校正后总能量
-45.5539
eV
原始总能量
-42.7447
eV

电子结构

间接带隙
0.2143
eV
直接带隙
0.3368
eV
费米能级态密度
1.5384
总磁矩
3.0084
μB

其他信息

原型 ID

ABC3D4_254_spg1

分解产物

RbBiF4 Bi7O5F11 Rb2BiF5 RbO12

计算时间

2025-02-24 10:45:35

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: agm085774060).

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 agm085774060
data_agm085774060
_cell_length_a     4.46450
_cell_length_b     4.46400
_cell_length_c     8.22427
_cell_angle_alpha  96.95506
_cell_angle_beta   83.06529
_cell_angle_gamma  92.12234
_cell_volume       161.46762
_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 0.85312 0.81353 0.36779 1.00000
  Bi1 Bi 0.26223 0.40438 0.71954 1.00000
  O1 O 0.41738 0.80404 0.11384 1.00000
  O2 O 0.86306 0.24943 0.11375 1.00000
  O3 O 0.83313 0.25444 0.96146 1.00000
  O4 O 0.41224 0.83367 0.96152 1.00000
  F1 F 0.78148 0.40987 0.65347 1.00000
  F2 F 0.25673 0.88503 0.65348 1.00000
  F3 F 0.32064 0.34560 0.45514 1.00000
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