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Rb(NO2)2

Alexandria ALEX

Alex-ID: agm005912751 · 空间群: P-1 (#2)

基础信息

化学式
Rb(NO2)2
Alex-ID
agm005912751
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
121.80
ų
晶胞参数 a
4.3054
Å
晶胞参数 b
5.4497
Å
晶胞参数 c
5.6114
Å
α 角
101.69
°
β 角
81.84
°
γ 角
74.89
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(NO2)2
Rb
1.00 · 14.3%
N
2.00 · 28.6%
O
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1716
eV/atom
形成能
-1.0755
eV/atom
校正后总能量
-44.2340
eV
原始总能量
-41.4249
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.7332
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_2971_spg2

分解产物

N2O RbNO3 NO2

计算时间

2023-10-14 06:13:17

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: agm005912751).

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 agm005912751
data_agm005912751
_cell_length_a     4.30535
_cell_length_b     5.44966
_cell_length_c     5.61135
_cell_angle_alpha  101.68821
_cell_angle_beta   81.84112
_cell_angle_gamma  74.88940
_cell_volume       121.80090
_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
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  N1 N 0.16606 0.62446 0.45462 1.00000
  N2 N 0.83394 0.37554 0.54538 1.00000
  O1 O 0.86934 0.18160 0.37098 1.00000
  O2 O 0.79176 0.37023 0.76691 1.00000
  O3 O 0.20824 0.62977 0.23309 1.00000
  O4 O 0.13066 0.81840 0.62902 1.00000
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