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H5SeNO3

Alexandria ALEX

Alex-ID: agm005242264 · 空间群: P-1 (#2)

基础信息

化学式
H5SeNO3
Alex-ID
agm005242264
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
199.23
ų
晶胞参数 a
5.2293
Å
晶胞参数 b
5.9430
Å
晶胞参数 c
7.1521
Å
α 角
109.16
°
β 角
108.00
°
γ 角
87.60
°

组成

元素组成(原子分数)
组成信息
化学式
H5SeNO3
H
10.00 · 50.0%
Se
2.00 · 10.0%
N
2.00 · 10.0%
O
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.1035
eV/atom
形成能
-1.0361
eV/atom
校正后总能量
-105.7549
eV
原始总能量
-101.5412
eV

电子结构

间接带隙
4.4145
eV
直接带隙
4.5103
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D5_50_spg2

分解产物

SeN SeO2 H2O N2

计算时间

2023-05-08 01:51:05.840732

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: agm005242264).

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 agm005242264
data_agm005242264
_cell_length_a     5.22926
_cell_length_b     5.94300
_cell_length_c     7.15214
_cell_angle_alpha  109.16431
_cell_angle_beta   108.00430
_cell_angle_gamma  87.60399
_cell_volume       199.23098
_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 0.19247 0.05012 0.72942 1.00000
  H2 H 0.80753 0.94988 0.27058 1.00000
  H3 H 0.35161 0.31559 0.77041 1.00000
  H4 H 0.64839 0.68441 0.22959 1.00000
  H5 H 0.27011 0.10690 0.53577 1.00000
  H6 H 0.72989 0.89310 0.46423 1.00000
  H7 H 0.52122 0.05680 0.73423 1.00000
  H8 H 0.47878 0.94320 0.26577 1.00000
  H9 H 0.25124 0.58295 0.53757 1.00000
  H10 H 0.74876 0.41705 0.46243 1.00000
  Se1 Se 0.04745 0.32739 0.18584 1.00000
  Se2 Se 0.95255 0.67261 0.81416 1.00000
  N1 N 0.33689 0.13128 0.69579 1.00000
  N2 N 0.66311 0.86872 0.30421 1.00000
  O1 O 0.14264 0.08915 0.27015 1.00000
  O2 O 0.85736 0.91085 0.72985 1.00000
  O3 O 0.24048 0.58456 0.39371 1.00000
  O4 O 0.75952 0.41544 0.60629 1.00000
  O5 O 0.73377 0.37157 0.21118 1.00000
  O6 O 0.26623 0.62843 0.78882 1.00000
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