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Ba6Na23Sn

Alexandria ALEX

Alex-ID: agm006091981 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Ba6Na23Sn
Alex-ID
agm006091981
元素数
3
位点数
30
空间群
Fm-3m (#225)
晶系
cubic
体积
1,281.71
ų
晶胞参数 a
12.1927
Å
晶胞参数 b
12.1927
Å
晶胞参数 c
12.1927
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba6Na23Sn
Ba
6.00 · 20.0%
Na
23.00 · 76.7%
Sn
1.00 · 3.3%

能量与稳定性

凸包上方能量
0.0167
eV/atom
形成能
-0.0496
eV/atom
校正后总能量
-47.3637
eV
原始总能量
-47.3637
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
23.6498
总磁矩
0.0003
μB

其他信息

原型 ID

AB6C23_3_spg139

分解产物

BaNa Ba2Sn Na

计算时间

2023-08-07 09:53:27.530614

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: agm006091981).

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 agm006091981
data_agm006091981
_cell_length_a     12.19275
_cell_length_b     12.19275
_cell_length_c     12.19275
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  59.99999
_cell_volume       1281.71002
_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
  Ba1 Ba 0.69892 0.69892 0.30108 1.00000
  Ba2 Ba 0.30108 0.30108 0.69892 1.00000
  Ba3 Ba 0.69892 0.30108 0.30108 1.00000
  Ba4 Ba 0.30108 0.69892 0.69892 1.00000
  Ba5 Ba 0.69892 0.30108 0.69892 1.00000
  Ba6 Ba 0.30108 0.69892 0.30108 1.00000
  Na1 Na 0.64190 0.11937 0.11937 1.00000
  Na2 Na 0.35810 0.88063 0.88063 1.00000
  Na3 Na 0.11937 0.11937 0.64190 1.00000
  Na4 Na 0.11937 0.11937 0.11937 1.00000
  Na5 Na 0.88063 0.88063 0.35810 1.00000
  Na6 Na 0.88063 0.88063 0.88063 1.00000
  Na7 Na 0.11937 0.64190 0.11937 1.00000
  Na8 Na 0.88063 0.35810 0.88063 1.00000
  Na9 Na 0.50000 0.50000 0.00000 1.00000
  Na10 Na 0.00000 0.00000 0.50000 1.00000
  Na11 Na 0.50000 0.00000 0.00000 1.00000
  Na12 Na 0.00000 0.50000 0.50000 1.00000
  Na13 Na 0.50000 0.00000 0.50000 1.00000
  Na14 Na 0.00000 0.50000 0.00000 1.00000
  Na15 Na 0.01652 0.32782 0.32782 1.00000
  Na16 Na 0.98348 0.67218 0.67218 1.00000
  Na17 Na 0.32782 0.32782 0.01652 1.00000
  Na18 Na 0.32782 0.32782 0.32782 1.00000
  Na19 Na 0.67218 0.67218 0.98348 1.00000
  Na20 Na 0.67218 0.67218 0.67218 1.00000
  Na21 Na 0.32782 0.01652 0.32782 1.00000
  Na22 Na 0.67218 0.98348 0.67218 1.00000
  Na23 Na 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
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