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Co(NO5)2

Alexandria ALEX

Alex-ID: agm005264892 · 空间群: P-1 (#2)

基础信息

化学式
Co(NO5)2
Alex-ID
agm005264892
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
189.28
ų
晶胞参数 a
5.7506
Å
晶胞参数 b
5.2611
Å
晶胞参数 c
8.1226
Å
α 角
111.74
°
β 角
84.45
°
γ 角
123.17
°

组成

元素组成(原子分数)
组成信息
化学式
Co(NO5)2
Co
1.00 · 7.7%
N
2.00 · 15.4%
O
10.00 · 76.9%

能量与稳定性

凸包上方能量
0.4204
eV/atom
形成能
-0.3877
eV/atom
校正后总能量
-77.6508
eV
原始总能量
-68.7539
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
7.0196
总磁矩
6.3040
μB

其他信息

原型 ID

AB2C10_72_spg2

分解产物

NO4 Co(NO3)2 CoO8

计算时间

2023-05-06 15:20:30.181596

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: agm005264892).

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 agm005264892
data_agm005264892
_cell_length_a     5.75056
_cell_length_b     5.26106
_cell_length_c     8.12256
_cell_angle_alpha  111.74448
_cell_angle_beta   84.45181
_cell_angle_gamma  123.16807
_cell_volume       189.28119
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  N1 N 0.73348 0.16060 0.29832 1.00000
  N2 N 0.26652 0.83940 0.70168 1.00000
  O1 O 0.71475 0.58663 0.92945 1.00000
  O2 O 0.28525 0.41337 0.07055 1.00000
  O3 O 0.04235 0.87980 0.16801 1.00000
  O4 O 0.95765 0.12020 0.83199 1.00000
  O5 O 0.76968 0.15086 0.13442 1.00000
  O6 O 0.23032 0.84914 0.86558 1.00000
  O7 O 0.84275 0.06835 0.37016 1.00000
  O8 O 0.15725 0.93165 0.62984 1.00000
  O9 O 0.58988 0.26366 0.37571 1.00000
  O10 O 0.41012 0.73634 0.62429 1.00000
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