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Na2BiCl6

Alexandria ALEX

Alex-ID: agm005758606 · 空间群: C2/m (#12)

基础信息

化学式
Na2BiCl6
Alex-ID
agm005758606
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
282.71
ų
晶胞参数 a
6.8283
Å
晶胞参数 b
8.0814
Å
晶胞参数 c
8.9209
Å
α 角
49.18
°
β 角
51.67
°
γ 角
56.25
°

组成

元素组成(原子分数)
组成信息
化学式
Na2BiCl6
Na
2.00 · 22.2%
Bi
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0583
eV/atom
形成能
-1.5861
eV/atom
校正后总能量
-28.3167
eV
原始总能量
-28.3167
eV

电子结构

间接带隙
0.0086
eV
直接带隙
0.1953
eV
费米能级态密度
5.1771
总磁矩
0.7132
μB

其他信息

原型 ID

AB2C6_1915_spg12

分解产物

NaCl5 NaBiCl4 Na3BiCl6

计算时间

2023-07-08 19:24:40.012046

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: agm005758606).

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 agm005758606
data_agm005758606
_cell_length_a     6.82831
_cell_length_b     8.08138
_cell_length_c     8.92087
_cell_angle_alpha  49.17715
_cell_angle_beta   51.66604
_cell_angle_gamma  56.24730
_cell_volume       282.70625
_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 0.33243 0.83288 0.83355 1.00000
  Na2 Na 0.66757 0.16712 0.16646 1.00000
  Bi1 Bi 1.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.84517 0.56999 0.81340 1.00000
  Cl2 Cl 0.15484 0.43001 0.18659 1.00000
  Cl3 Cl 0.15517 0.87737 0.19556 1.00000
  Cl4 Cl 0.53886 0.74101 0.49409 1.00000
  Cl5 Cl 0.84483 0.12262 0.80445 1.00000
  Cl6 Cl 0.46113 0.25900 0.50590 1.00000
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