导航

HEAS Data Platform · 材料科学计算数据库

NaN

Alexandria ALEX

Alex-ID: agm005495012 · 空间群: Fddd (#70)

基础信息

化学式
NaN
Alex-ID
agm005495012
元素数
2
位点数
8
空间群
Fddd (#70)
晶系
orthorhombic
体积
169.02
ų
晶胞参数 a
6.6206
Å
晶胞参数 b
6.0836
Å
晶胞参数 c
6.0468
Å
α 角
66.16
°
β 角
57.19
°
γ 角
56.66
°

组成

元素组成(原子分数)
组成信息
化学式
NaN
Na
4.00 · 50.0%
N
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1679
eV/atom
形成能
-0.0904
eV/atom
校正后总能量
-37.8094
eV
原始总能量
-37.8094
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
3.9686
总磁矩
1.3025
μB

其他信息

原型 ID

AB_1824_spg70

分解产物

NaN3 Na

计算时间

2023-03-19 02:52:44.877691

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: agm005495012).

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 agm005495012
data_agm005495012
_cell_length_a     6.62062
_cell_length_b     6.08357
_cell_length_c     6.04681
_cell_angle_alpha  66.15625
_cell_angle_beta   57.18848
_cell_angle_gamma  56.65527
_cell_volume       169.02023
_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 0.22876 0.22876 0.77124 1.00000
  Na2 Na 0.77124 0.77124 0.22876 1.00000
  Na3 Na 0.02124 0.02124 0.47876 1.00000
  Na4 Na 0.47876 0.47876 0.02124 1.00000
  N1 N 0.56372 0.43628 0.56372 1.00000
  N2 N 0.43628 0.56372 0.43628 1.00000
  N3 N 0.68628 0.81372 0.68628 1.00000
  N4 N 0.81372 0.68628 0.81372 1.00000
获取直接链接