导航

HEAS Data Platform · 材料科学计算数据库

Na9I3O2

Alexandria ALEX

Alex-ID: agm005609085 · 空间群: P-3m1 (#164)

基础信息

化学式
Na9I3O2
Alex-ID
agm005609085
元素数
3
位点数
14
空间群
P-3m1 (#164)
晶系
trigonal
体积
350.87
ų
晶胞参数 a
6.9093
Å
晶胞参数 b
6.9093
Å
晶胞参数 c
8.4867
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na9I3O2
Na
9.00 · 64.3%
I
3.00 · 21.4%
O
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0543
eV/atom
形成能
-1.1260
eV/atom
校正后总能量
-42.2023
eV
原始总能量
-40.7977
eV

电子结构

间接带隙
0.8802
eV
直接带隙
1.0345
eV
费米能级态密度
-0.0833
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_5_spg164

分解产物

Na10I4O3 Na4I2O Na

计算时间

2023-06-14 08:49:18.730465

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: agm005609085).

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 agm005609085
data_agm005609085
_cell_length_a     6.90932
_cell_length_b     6.90932
_cell_length_c     8.48672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       350.86553
_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 0.17566 0.82434 0.68155 1.00000
  Na2 Na 0.17566 0.35132 0.68155 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.82434 0.64868 0.31845 1.00000
  Na5 Na 0.35132 0.17566 0.31845 1.00000
  Na6 Na 0.64868 0.82434 0.68155 1.00000
  Na7 Na 0.82434 0.17566 0.31845 1.00000
  Na8 Na 0.00000 0.50000 0.00000 1.00000
  Na9 Na 0.50000 0.00000 0.00000 1.00000
  I1 I 0.66667 0.33333 0.67375 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33333 0.66667 0.32625 1.00000
  O1 O 0.66667 0.33333 0.15783 1.00000
  O2 O 0.33333 0.66667 0.84217 1.00000
获取直接链接