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Na3IO

Alexandria ALEX

Alex-ID: agm003239296 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Na3IO
Alex-ID
agm003239296
元素数
3
位点数
30
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
666.28
ų
晶胞参数 a
6.8137
Å
晶胞参数 b
6.8137
Å
晶胞参数 c
16.5713
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
Na3IO
Na
18.00 · 60.0%
I
6.00 · 20.0%
O
6.00 · 20.0%

能量与稳定性

凸包上方能量
0.0055
eV/atom
形成能
-1.3859
eV/atom
校正后总能量
-104.3709
eV
原始总能量
-100.1572
eV

电子结构

间接带隙
1.6196
eV
直接带隙
1.6226
eV
费米能级态密度
-0.0001
总磁矩
0.1888
μB

其他信息

原型 ID

ABC3_40_spg15

分解产物

Na3IO

计算时间

2021-12-24 00:27:05.232321

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: agm003239296).

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 agm003239296
data_agm003239296
_cell_length_a     6.81372
_cell_length_b     6.81372
_cell_length_c     16.57127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       666.27707
_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 0.16570 0.83430 0.92056 1.00000
  Na2 Na 0.16570 0.83430 0.57944 1.00000
  Na3 Na 0.05695 0.52847 0.75000 1.00000
  Na4 Na 0.16570 0.33141 0.57944 1.00000
  Na5 Na 0.16570 0.33141 0.92056 1.00000
  Na6 Na 0.47153 0.94305 0.75000 1.00000
  Na7 Na 0.47153 0.52847 0.75000 1.00000
  Na8 Na 0.33141 0.16570 0.07944 1.00000
  Na9 Na 0.33141 0.16570 0.42056 1.00000
  Na10 Na 0.66859 0.83430 0.92056 1.00000
  Na11 Na 0.66859 0.83430 0.57944 1.00000
  Na12 Na 0.52847 0.47153 0.25000 1.00000
  Na13 Na 0.52847 0.05695 0.25000 1.00000
  Na14 Na 0.83430 0.66859 0.07944 1.00000
  Na15 Na 0.83430 0.66859 0.42056 1.00000
  Na16 Na 0.94305 0.47153 0.25000 1.00000
  Na17 Na 0.83430 0.16570 0.07944 1.00000
  Na18 Na 0.83430 0.16570 0.42056 1.00000
  I1 I 0.33333 0.66667 0.10069 1.00000
  I2 I 0.00000 0.00000 0.25000 1.00000
  I3 I 0.33333 0.66667 0.39931 1.00000
  I4 I 0.00000 0.00000 0.75000 1.00000
  I5 I 0.66667 0.33333 0.60069 1.00000
  I6 I 0.66667 0.33333 0.89931 1.00000
  O1 O 0.33333 0.66667 0.85025 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
  O4 O 0.33333 0.66667 0.64975 1.00000
  O5 O 0.66667 0.33333 0.35025 1.00000
  O6 O 0.66667 0.33333 0.14975 1.00000
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