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SeN2O3

Alexandria ALEX

Alex-ID: agm005695097 · 空间群: P-1 (#2)

基础信息

化学式
SeN2O3
Alex-ID
agm005695097
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
229.41
ų
晶胞参数 a
12.9443
Å
晶胞参数 b
21.4620
Å
晶胞参数 c
6.9581
Å
α 角
135.00
°
β 角
137.37
°
γ 角
10.20
°

组成

元素组成(原子分数)
组成信息
化学式
SeN2O3
Se
2.00 · 16.7%
N
4.00 · 33.3%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.4085
eV/atom
形成能
-0.3859
eV/atom
校正后总能量
-73.1709
eV
原始总能量
-68.9571
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0686
eV
费米能级态密度
3.0359
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2725_spg2

分解产物

N2O SeO2

计算时间

2023-08-30 04:39:47.702456

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: agm005695097).

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 agm005695097
data_agm005695097
_cell_length_a     12.94431
_cell_length_b     21.46200
_cell_length_c     6.95811
_cell_angle_alpha  134.99943
_cell_angle_beta   137.37079
_cell_angle_gamma  10.19671
_cell_volume       229.40645
_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
  Se1 Se 0.91987 0.32930 0.86520 1.00000
  Se2 Se 0.08014 0.67069 0.13481 1.00000
  N1 N 0.36762 0.34779 0.80454 1.00000
  N2 N 0.32271 0.95372 0.70544 1.00000
  N3 N 0.67730 0.04627 0.29456 1.00000
  N4 N 0.63237 0.65222 0.19545 1.00000
  O1 O 0.56950 0.71548 0.09200 1.00000
  O2 O 0.43049 0.28453 0.90799 1.00000
  O3 O 0.22641 0.98665 0.80429 1.00000
  O4 O 0.00737 0.71504 0.37023 1.00000
  O5 O 0.99262 0.28496 0.62978 1.00000
  O6 O 0.77360 0.01335 0.19571 1.00000
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