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Ba5NaN

Alexandria ALEX

Alex-ID: agm003760656 · 空间群: C2/c (#15)

基础信息

化学式
Ba5NaN
Alex-ID
agm003760656
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
677.37
ų
晶胞参数 a
8.2320
Å
晶胞参数 b
8.2320
Å
晶胞参数 c
12.6911
Å
α 角
68.25
°
β 角
68.25
°
γ 角
60.70
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5NaN
Ba
10.00 · 71.4%
Na
2.00 · 14.3%
N
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1088
eV/atom
形成能
-0.1362
eV/atom
校正后总能量
-39.6778
eV
原始总能量
-39.6778
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
18.6979
总磁矩
0.0049
μB

其他信息

原型 ID

ABC5_333_spg15

分解产物

Ba3NaN Ba

计算时间

2022-04-19 19:25:36.958770

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: agm003760656).

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 agm003760656
data_agm003760656
_cell_length_a     8.23199
_cell_length_b     8.23199
_cell_length_c     12.69106
_cell_angle_alpha  68.25470
_cell_angle_beta   68.25470
_cell_angle_gamma  60.70068
_cell_volume       677.36562
_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 0.98940 0.66001 0.10069 1.00000
  Ba2 Ba 0.16810 0.60531 0.53810 1.00000
  Ba3 Ba 0.66001 0.98940 0.60069 1.00000
  Ba4 Ba 0.97673 0.02327 0.25000 1.00000
  Ba5 Ba 0.39469 0.83190 0.96190 1.00000
  Ba6 Ba 0.60531 0.16810 0.03810 1.00000
  Ba7 Ba 0.02327 0.97673 0.75000 1.00000
  Ba8 Ba 0.33999 0.01060 0.39931 1.00000
  Ba9 Ba 0.83190 0.39469 0.46190 1.00000
  Ba10 Ba 0.01060 0.33999 0.89931 1.00000
  Na1 Na 0.49780 0.50220 0.25000 1.00000
  Na2 Na 0.50220 0.49780 0.75000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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