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Na3BiF6

Alexandria ALEX

Alex-ID: agm005291433 · 空间群: C2/m (#12)

基础信息

化学式
Na3BiF6
Alex-ID
agm005291433
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
205.48
ų
晶胞参数 a
6.5620
Å
晶胞参数 b
6.8069
Å
晶胞参数 c
6.8027
Å
α 角
61.62
°
β 角
125.33
°
γ 角
91.95
°

组成

元素组成(原子分数)
组成信息
化学式
Na3BiF6
Na
3.00 · 30.0%
Bi
1.00 · 10.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1144
eV/atom
形成能
-2.8058
eV/atom
校正后总能量
-44.4195
eV
原始总能量
-44.4195
eV

电子结构

间接带隙
4.3685
eV
直接带隙
4.5996
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_853_spg12

分解产物

NaBiF4 NaF

计算时间

2023-04-21 06:38:58.340173

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: agm005291433).

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 agm005291433
data_agm005291433
_cell_length_a     6.56201
_cell_length_b     6.80694
_cell_length_c     6.80267
_cell_angle_alpha  61.62135
_cell_angle_beta   125.32757
_cell_angle_gamma  91.95281
_cell_volume       205.47745
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  F1 F 0.22919 0.25948 0.01103 1.00000
  F2 F 0.77081 0.74052 0.98897 1.00000
  F3 F 0.22615 0.77961 0.48834 1.00000
  F4 F 0.77385 0.22039 0.51166 1.00000
  F5 F 0.21540 0.75801 0.97376 1.00000
  F6 F 0.78460 0.24199 0.02624 1.00000
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