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Na3NiO2

Alexandria ALEX

Alex-ID: agm005257236 · 空间群: Ibam (#72)

基础信息

化学式
Na3NiO2
Alex-ID
agm005257236
元素数
3
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
168.95
ų
晶胞参数 a
6.6315
Å
晶胞参数 b
6.6315
Å
晶胞参数 c
6.6315
Å
α 角
132.52
°
β 角
126.27
°
γ 角
74.49
°

组成

元素组成(原子分数)
组成信息
化学式
Na3NiO2
Na
6.00 · 50.0%
Ni
2.00 · 16.7%
O
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1554
eV/atom
形成能
-1.0906
eV/atom
校正后总能量
-52.4022
eV
原始总能量
-45.2650
eV

电子结构

间接带隙
0.8908
eV
直接带隙
0.9868
eV
费米能级态密度
-0.0125
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C3_12_spg72

分解产物

Na5NiO4 Na2O Ni

计算时间

2023-05-05 07:25:15.341500

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: agm005257236).

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 agm005257236
data_agm005257236
_cell_length_a     6.63148
_cell_length_b     6.63148
_cell_length_c     6.63148
_cell_angle_alpha  132.51660
_cell_angle_beta   126.26747
_cell_angle_gamma  74.49281
_cell_volume       168.95347
_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 0.48776 0.23776 0.25000 1.00000
  Na2 Na 0.75000 0.50000 0.25000 1.00000
  Na3 Na 0.25000 0.50000 0.75000 1.00000
  Na4 Na 0.98776 0.23776 0.75000 1.00000
  Na5 Na 0.51224 0.76224 0.75000 1.00000
  Na6 Na 0.01224 0.76224 0.25000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  O1 O 0.37504 0.62490 0.24986 1.00000
  O2 O 0.87504 0.12518 0.25014 1.00000
  O3 O 0.12496 0.87482 0.74986 1.00000
  O4 O 0.62496 0.37510 0.75014 1.00000
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