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NaIO3

Alexandria ALEX

Alex-ID: agm005262852 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式
NaIO3
Alex-ID
agm005262852
元素数
3
位点数
20
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
336.06
ų
晶胞参数 a
6.1199
Å
晶胞参数 b
6.3317
Å
晶胞参数 c
8.6727
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NaIO3
Na
4.00 · 20.0%
I
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0270
eV/atom
形成能
-1.2955
eV/atom
校正后总能量
-96.8847
eV
原始总能量
-88.4572
eV

电子结构

间接带隙
3.3957
eV
直接带隙
3.4381
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1188_spg62

分解产物

NaIO3

计算时间

2023-05-08 10:43:35.843405

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: agm005262852).

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 agm005262852
data_agm005262852
_cell_length_a     6.11990
_cell_length_b     6.33167
_cell_length_c     8.67267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.05895
_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 0.03547 0.51072 0.50112 1.00000
  Na2 Na 0.53547 0.98928 0.50112 1.00000
  Na3 Na 0.46453 0.01072 0.00112 1.00000
  Na4 Na 0.96453 0.48928 0.00112 1.00000
  I1 I 0.91553 0.96974 0.77556 1.00000
  I2 I 0.41553 0.53026 0.77556 1.00000
  I3 I 0.58447 0.46974 0.27556 1.00000
  I4 I 0.08447 0.03026 0.27556 1.00000
  O1 O 0.17882 0.35439 0.75313 1.00000
  O2 O 0.26790 0.73765 0.88153 1.00000
  O3 O 0.92212 0.85799 0.58046 1.00000
  O4 O 0.42212 0.64201 0.58046 1.00000
  O5 O 0.23210 0.23765 0.38153 1.00000
  O6 O 0.76790 0.76235 0.88153 1.00000
  O7 O 0.73210 0.26235 0.38153 1.00000
  O8 O 0.32118 0.85439 0.25313 1.00000
  O9 O 0.82118 0.64561 0.25313 1.00000
  O10 O 0.67882 0.14561 0.75313 1.00000
  O11 O 0.07788 0.14201 0.08046 1.00000
  O12 O 0.57788 0.35799 0.08046 1.00000
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