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H4N2O3

Alexandria ALEX

Alex-ID: agm005502858 · 空间群: C2 (#5)

基础信息

化学式
H4N2O3
Alex-ID
agm005502858
元素数
3
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
90.07
ų
晶胞参数 a
4.4985
Å
晶胞参数 b
4.4985
Å
晶胞参数 c
4.5365
Å
α 角
83.98
°
β 角
83.98
°
γ 角
82.19
°

组成

元素组成(原子分数)
组成信息
化学式
H4N2O3
H
4.00 · 44.4%
N
2.00 · 22.2%
O
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.8965
eV/atom
形成能
-0.1709
eV/atom
校正后总能量
-45.2767
eV
原始总能量
-43.1698
eV

电子结构

间接带隙
0.6493
eV
直接带隙
0.7073
eV
费米能级态密度
-0.1507
总磁矩
2.0355
μB

其他信息

原型 ID

A2B3C4_668_spg5

分解产物

N2O H2O

计算时间

2023-03-19 13:19:34.986747

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: agm005502858).

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 agm005502858
data_agm005502858
_cell_length_a     4.49851
_cell_length_b     4.49851
_cell_length_c     4.53650
_cell_angle_alpha  83.97930
_cell_angle_beta   83.97930
_cell_angle_gamma  82.18856
_cell_volume       90.06622
_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 0.75692 0.24308 0.00000 1.00000
  H2 H 0.30447 0.69553 0.00000 1.00000
  H3 H 0.63808 0.89446 0.36448 1.00000
  H4 H 0.10554 0.36192 0.63552 1.00000
  N1 N 0.93668 0.06332 0.00000 1.00000
  N2 N 0.40876 0.59124 0.50000 1.00000
  O1 O 0.47053 0.52947 0.00000 1.00000
  O2 O 0.42640 0.88667 0.44979 1.00000
  O3 O 0.11333 0.57360 0.55021 1.00000
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