H6I3NO9

Alexandria ALEX

Alex-ID: agm005279748 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

H6I3NO9

Alex-ID

agm005279748

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

467.25

Å³

晶胞参数 a

8.2938

晶胞参数 b

8.4522

晶胞参数 c

8.4858

α 角

86.53

β 角

65.77

γ 角

61.00

组成

元素组成（原子分数）

组成信息

化学式

H6I3NO9

12.00 · 31.6%

6.00 · 15.8%

2.00 · 5.3%

18.00 · 47.4%

能量与稳定性

凸包上方能量

0.1094

eV/atom

形成能

-0.8997

eV/atom

校正后总能量

-187.5181

原始总能量

-174.8768

电子结构

间接带隙

3.1656

直接带隙

3.1656

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6D9_11_spg1

分解产物

H7NO6 H3NO4 I2O5 I

计算时间

2024-10-05 07:14:39

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: agm005279748).

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 agm005279748
data_agm005279748
_cell_length_a     8.29380
_cell_length_b     8.45223
_cell_length_c     8.48582
_cell_angle_alpha  86.52966
_cell_angle_beta   65.77165
_cell_angle_gamma  60.99963
_cell_volume       467.25071
_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
  H1 H 0.05589 0.77831 0.10377 1.00000
  H2 H 0.94554 0.21797 0.89460 1.00000
  H3 H 0.10464 0.70751 0.27649 1.00000
  H4 H 0.89516 0.29122 0.72290 1.00000
  H5 H 0.87820 0.89281 0.31343 1.00000
  H6 H 0.12482 0.10796 0.68355 1.00000
  H7 H 0.23077 0.13861 0.00804 1.00000
  H8 H 0.77108 0.86454 0.98837 1.00000
  H9 H 0.92595 0.68320 0.24734 1.00000
  H10 H 0.06969 0.31843 0.75614 1.00000
  H11 H 0.48787 0.47213 0.01877 1.00000
  H12 H 0.99014 0.53220 0.52060 1.00000
  I1 I 0.95364 0.31518 0.30459 1.00000
  I2 I 0.06418 0.69310 0.69721 1.00000
  I3 I 0.40738 0.80399 0.30498 1.00000
  I4 I 0.59088 0.19190 0.69165 1.00000
  I5 I 0.52732 0.25633 0.23443 1.00000
  I6 I 0.46989 0.73861 0.78300 1.00000
  N1 N 0.99091 0.76544 0.23417 1.00000
  N2 N 0.00905 0.23395 0.76519 1.00000
  O1 O 0.21158 0.76553 0.86214 1.00000
  O2 O 0.78015 0.23317 0.13954 1.00000
  O3 O 0.40585 0.97278 0.84226 1.00000
  O4 O 0.58600 0.02989 0.15880 1.00000
  O5 O 0.52088 0.63773 0.96743 1.00000
  O6 O 0.46375 0.36190 0.04383 1.00000
  O7 O 0.13542 0.27428 0.06186 1.00000
  O8 O 0.86781 0.73011 0.93206 1.00000
  O9 O 0.67049 0.36671 0.63869 1.00000
  O10 O 0.32762 0.62751 0.36288 1.00000
  O11 O 0.78686 0.55657 0.30846 1.00000
  O12 O 0.21874 0.44969 0.69086 1.00000
  O13 O 0.34332 0.89241 0.52658 1.00000
  O14 O 0.64847 0.10644 0.47001 1.00000
  O15 O 0.90458 0.65917 0.60190 1.00000
  O16 O 0.10327 0.34923 0.39676 1.00000
  O17 O 0.18179 0.97695 0.27892 1.00000
  O18 O 0.82020 0.01745 0.71237 1.00000

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