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Ba(Na3Sb4)2

Alexandria ALEX

Alex-ID: agm072234516 · 空间群: R-3 (#148)

基础信息

化学式
Ba(Na3Sb4)2
Alex-ID
agm072234516
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
506.39
ų
晶胞参数 a
8.3564
Å
晶胞参数 b
8.3564
Å
晶胞参数 c
8.3564
Å
α 角
71.09
°
β 角
71.09
°
γ 角
71.09
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(Na3Sb4)2
Ba
1.00 · 6.7%
Na
6.00 · 40.0%
Sb
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1418
eV/atom
形成能
-0.2648
eV/atom
校正后总能量
-46.7876
eV
原始总能量
-46.7876
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2297
eV
费米能级态密度
5.0620
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_113_spg148

分解产物

NaSb BaSb2

计算时间

2024-10-06 19:41:19.316176

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: agm072234516).

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 agm072234516
data_agm072234516
_cell_length_a     8.35645
_cell_length_b     8.35645
_cell_length_c     8.35645
_cell_angle_alpha  71.09399
_cell_angle_beta   71.09399
_cell_angle_gamma  71.09399
_cell_volume       506.38832
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.15695 0.66777 0.41658 1.00000
  Na2 Na 0.41658 0.15695 0.66777 1.00000
  Na3 Na 0.66777 0.41658 0.15695 1.00000
  Na4 Na 0.84305 0.33223 0.58342 1.00000
  Na5 Na 0.58342 0.84305 0.33223 1.00000
  Na6 Na 0.33223 0.58342 0.84305 1.00000
  Sb1 Sb 0.19029 0.19029 0.19029 1.00000
  Sb2 Sb 0.80971 0.80971 0.80971 1.00000
  Sb3 Sb 0.82756 0.01462 0.44718 1.00000
  Sb4 Sb 0.44718 0.82756 0.01462 1.00000
  Sb5 Sb 0.01462 0.44718 0.82756 1.00000
  Sb6 Sb 0.17244 0.98538 0.55282 1.00000
  Sb7 Sb 0.55282 0.17244 0.98538 1.00000
  Sb8 Sb 0.98538 0.55282 0.17244 1.00000
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