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Se2N3O4

Alexandria ALEX

Alex-ID: agm005659060 · 空间群: P-1 (#2)

基础信息

化学式
Se2N3O4
Alex-ID
agm005659060
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
180.88
ų
晶胞参数 a
8.2875
Å
晶胞参数 b
7.9190
Å
晶胞参数 c
10.0461
Å
α 角
101.60
°
β 角
132.15
°
γ 角
122.52
°

组成

元素组成(原子分数)
组成信息
化学式
Se2N3O4
Se
2.00 · 22.2%
N
3.00 · 33.3%
O
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.5114
eV/atom
形成能
-0.2564
eV/atom
校正后总能量
-52.9792
eV
原始总能量
-50.1701
eV

电子结构

间接带隙
0.6951
eV
直接带隙
0.7812
eV
费米能级态密度
-0.1588
总磁矩
0.9971
μB

其他信息

原型 ID

A2B3C4_1155_spg2

分解产物

N2 SeO2

计算时间

2023-06-27 22:11:50.080667

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: agm005659060).

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 agm005659060
data_agm005659060
_cell_length_a     8.28748
_cell_length_b     7.91895
_cell_length_c     10.04609
_cell_angle_alpha  101.59787
_cell_angle_beta   132.14837
_cell_angle_gamma  122.51693
_cell_volume       180.88413
_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 0.68157 0.41410 0.44193 1.00000
  Se2 Se 0.31844 0.58590 0.55806 1.00000
  N1 N 0.25591 0.06646 0.63545 1.00000
  N2 N 1.00000 1.00000 0.00001 1.00000
  N3 N 0.74409 0.93354 0.36455 1.00000
  O1 O 0.74088 0.45318 0.95045 1.00000
  O2 O 0.25912 0.54683 0.04955 1.00000
  O3 O 0.16482 0.93142 0.75637 1.00000
  O4 O 0.83518 0.06858 0.24363 1.00000
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