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NO4

Alexandria ALEX

Alex-ID: agm005289010 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式
NO4
Alex-ID
agm005289010
元素数
2
位点数
20
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
265.62
ų
晶胞参数 a
4.9570
Å
晶胞参数 b
6.6481
Å
晶胞参数 c
8.0603
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NO4
N
4.00 · 20.0%
O
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.5168
eV/atom
形成能
-0.1425
eV/atom
校正后总能量
-113.9917
eV
原始总能量
-102.7550
eV

电子结构

间接带隙
0.7081
eV
直接带隙
0.7081
eV
费米能级态密度
-0.5060
总磁矩
11.9057
μB

其他信息

原型 ID

AB4_288_spg33

分解产物

NO4

计算时间

2023-05-08 07:48:38.794089

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: agm005289010).

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 agm005289010
data_agm005289010
_cell_length_a     4.95697
_cell_length_b     6.64805
_cell_length_c     8.06026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.61952
_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
  N1 N 0.47434 0.80504 0.39724 1.00000
  N2 N 0.97434 0.19496 0.60276 1.00000
  N3 N 0.97434 0.69496 0.89724 1.00000
  N4 N 0.47434 0.30504 0.10276 1.00000
  O1 O 0.64189 0.76061 0.50997 1.00000
  O2 O 0.14189 0.23939 0.49003 1.00000
  O3 O 0.14189 0.73939 0.00997 1.00000
  O4 O 0.64189 0.26061 0.99003 1.00000
  O5 O 0.22412 0.77541 0.42150 1.00000
  O6 O 0.72412 0.22459 0.57850 1.00000
  O7 O 0.72412 0.72459 0.92150 1.00000
  O8 O 0.22412 0.27541 0.07850 1.00000
  O9 O 0.55557 0.87874 0.26203 1.00000
  O10 O 0.05557 0.12126 0.73797 1.00000
  O11 O 0.05557 0.62126 0.76203 1.00000
  O12 O 0.55557 0.37874 0.23797 1.00000
  O13 O 0.00108 0.92676 0.22035 1.00000
  O14 O 0.50108 0.07324 0.77965 1.00000
  O15 O 0.50108 0.57324 0.72035 1.00000
  O16 O 0.00108 0.42676 0.27965 1.00000
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