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Na2(NiO2)5

Alexandria ALEX

Alex-ID: agm005251237 · 空间群: P-1 (#2)

基础信息

化学式
Na2(NiO2)5
Alex-ID
agm005251237
元素数
3
位点数
17
空间群
P-1 (#2)
晶系
triclinic
体积
196.70
ų
晶胞参数 a
4.9037
Å
晶胞参数 b
6.5140
Å
晶胞参数 c
7.0781
Å
α 角
113.40
°
β 角
96.35
°
γ 角
103.30
°

组成

元素组成(原子分数)
组成信息
化学式
Na2(NiO2)5
Na
2.00 · 11.8%
Ni
5.00 · 29.4%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.0845
eV/atom
形成能
-0.9192
eV/atom
校正后总能量
-96.7667
eV
原始总能量
-78.9238
eV

电子结构

间接带隙
0.0034
eV
直接带隙
0.0581
eV
费米能级态密度
5.2019
总磁矩
2.0000
μB

其他信息

原型 ID

A2B5C10_20_spg2

分解产物

NaNiO2 NiO NaO4

计算时间

2023-05-07 11:49:56.569989

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: agm005251237).

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 agm005251237
data_agm005251237
_cell_length_a     4.90374
_cell_length_b     6.51402
_cell_length_c     7.07806
_cell_angle_alpha  113.40359
_cell_angle_beta   96.34797
_cell_angle_gamma  103.30145
_cell_volume       196.69730
_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
  Na1 Na 0.61819 0.23104 0.73268 1.00000
  Na2 Na 0.38181 0.76896 0.26732 1.00000
  Ni1 Ni 0.59836 0.69963 0.69775 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.40164 0.30037 0.30225 1.00000
  Ni4 Ni 0.79990 0.09823 0.10280 1.00000
  Ni5 Ni 0.20010 0.90177 0.89720 1.00000
  O1 O 0.67219 0.60030 0.42547 1.00000
  O2 O 0.32781 0.39970 0.57453 1.00000
  O3 O 0.69305 0.18166 0.36735 1.00000
  O4 O 0.09885 0.41076 0.23882 1.00000
  O5 O 0.30695 0.81834 0.63265 1.00000
  O6 O 0.90115 0.58924 0.76118 1.00000
  O7 O 0.11919 0.00083 0.17335 1.00000
  O8 O 0.49815 0.21227 0.03820 1.00000
  O9 O 0.88081 0.99917 0.82665 1.00000
  O10 O 0.50185 0.78773 0.96180 1.00000
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