NaNbH2I2O9

Alexandria ALEX

Alex-ID: agm006318072 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

NaNbH2I2O9

Alex-ID

agm006318072

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

423.36

Å³

晶胞参数 a

9.5614

晶胞参数 b

5.3513

晶胞参数 c

9.2759

α 角

90.00

β 角

116.87

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NaNbH2I2O9

2.00 · 6.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0346

eV/atom

形成能

-1.5774

eV/atom

校正后总能量

-178.5070

原始总能量

-165.8658

电子结构

间接带隙

3.0178

直接带隙

3.0639

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2E9_17_spg4

分解产物

NaI3O8 Nb2O5 NaIO3 H2O

计算时间

2024-12-27 22:53:24

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: agm006318072).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006318072
data_agm006318072
_cell_length_a     9.56144
_cell_length_b     5.35131
_cell_length_c     9.27589
_cell_angle_alpha  90.00000
_cell_angle_beta   116.87352
_cell_angle_gamma  90.00000
_cell_volume       423.35693
_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 0.54801 0.22108 0.35265 1.00000
  Na2 Na 0.45199 0.72108 0.64735 1.00000
  Nb1 Nb 0.20493 0.23324 0.33575 1.00000
  Nb2 Nb 0.79507 0.73324 0.66425 1.00000
  H1 H 0.60834 0.96643 0.09264 1.00000
  H2 H 0.39166 0.46643 0.90736 1.00000
  H3 H 0.51859 0.78362 0.15611 1.00000
  H4 H 0.48141 0.28362 0.84389 1.00000
  I1 I 0.86404 0.64383 0.32535 1.00000
  I2 I 0.13596 0.14383 0.67465 1.00000
  I3 I 0.17141 0.68824 0.02213 1.00000
  I4 I 0.82859 0.18824 0.97787 1.00000
  O1 O 0.78153 0.52288 0.46211 1.00000
  O2 O 0.21847 0.02288 0.53789 1.00000
  O3 O 0.04405 0.44781 0.41809 1.00000
  O4 O 0.95595 0.94781 0.58191 1.00000
  O5 O 0.74615 0.45134 0.15082 1.00000
  O6 O 0.25385 0.95134 0.84918 1.00000
  O7 O 0.04737 0.52774 0.82776 1.00000
  O8 O 0.95263 0.02774 0.17224 1.00000
  O9 O 0.36220 0.54448 0.07811 1.00000
  O10 O 0.63780 0.04448 0.92189 1.00000
  O11 O 0.09865 0.46774 0.13574 1.00000
  O12 O 0.90135 0.96774 0.86426 1.00000
  O13 O 0.37279 0.42671 0.44064 1.00000
  O14 O 0.62721 0.92671 0.55936 1.00000
  O15 O 0.28780 0.99269 0.25854 1.00000
  O16 O 0.71220 0.49269 0.74146 1.00000
  O17 O 0.60332 0.91147 0.19301 1.00000
  O18 O 0.39668 0.41147 0.80699 1.00000

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