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Na2FeBiF6

Alexandria ALEX

Alex-ID: agm004972076 · 空间群: C2 (#5)

基础信息

化学式
Na2FeBiF6
Alex-ID
agm004972076
元素数
4
位点数
10
空间群
C2 (#5)
晶系
monoclinic
体积
158.57
ų
晶胞参数 a
5.4425
Å
晶胞参数 b
6.6279
Å
晶胞参数 c
6.3062
Å
α 角
104.46
°
β 角
111.41
°
γ 角
118.72
°

组成

元素组成(原子分数)
组成信息
化学式
Na2FeBiF6
Na
2.00 · 20.0%
Fe
1.00 · 10.0%
Bi
1.00 · 10.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1485
eV/atom
形成能
-2.6273
eV/atom
校正后总能量
-49.7785
eV
原始总能量
-47.0455
eV

电子结构

间接带隙
0.7718
eV
直接带隙
1.0062
eV
费米能级态密度
-0.1141
总磁矩
5.0000
μB

其他信息

原型 ID

ABC2D6_32_spg12

分解产物

Na2FeF4 NaFeF3 NaBiF4 Bi

计算时间

2022-07-23 04:55:21.029590

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: agm004972076).

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 agm004972076
data_agm004972076
_cell_length_a     5.44254
_cell_length_b     6.62788
_cell_length_c     6.30624
_cell_angle_alpha  104.46453
_cell_angle_beta   111.40995
_cell_angle_gamma  118.71680
_cell_volume       158.56574
_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 0.50964 0.79381 0.26931 1.00000
  Na2 Na 0.56666 0.28251 0.77083 1.00000
  Fe1 Fe 0.99050 0.49125 0.47429 1.00000
  Bi1 Bi 0.02052 0.02113 0.00024 1.00000
  F1 F 0.49240 0.85213 0.64369 1.00000
  F2 F 0.49415 0.14653 0.35538 1.00000
  F3 F 0.72491 0.57835 0.26124 1.00000
  F4 F 0.01931 0.37251 0.13135 1.00000
  F5 F 0.02205 0.66344 0.83259 1.00000
  F6 F 0.12543 0.27600 0.56361 1.00000
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