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NaNi8O9

Alexandria ALEX

Alex-ID: agm008317234 · 空间群: P-1 (#2)

基础信息

化学式
NaNi8O9
Alex-ID
agm008317234
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
171.47
ų
晶胞参数 a
5.1911
Å
晶胞参数 b
5.1890
Å
晶胞参数 c
6.7101
Å
α 角
82.64
°
β 角
75.03
°
γ 角
80.36
°

组成

元素组成(原子分数)
组成信息
化学式
NaNi8O9
Na
1.00 · 5.6%
Ni
8.00 · 44.4%
O
9.00 · 50.0%

能量与稳定性

凸包上方能量
0.0075
eV/atom
形成能
-0.9429
eV/atom
校正后总能量
-109.1857
eV
原始总能量
-85.5531
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
8.0124
总磁矩
15.0000
μB

其他信息

原型 ID

AB8C9_4_spg2

分解产物

NaNiO2 NiO

计算时间

2024-05-15 06:26:56.554851

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: agm008317234).

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 agm008317234
data_agm008317234
_cell_length_a     5.19113
_cell_length_b     5.18897
_cell_length_c     6.71013
_cell_angle_alpha  82.63839
_cell_angle_beta   75.03427
_cell_angle_gamma  80.36233
_cell_volume       171.46770
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.88952 0.77679 0.44158 1.00000
  Ni2 Ni 0.44375 0.88904 0.21998 1.00000
  Ni3 Ni 0.78201 0.55360 0.88945 1.00000
  Ni4 Ni 0.33409 0.67206 0.66642 1.00000
  Ni5 Ni 0.21799 0.44640 0.11055 1.00000
  Ni6 Ni 0.66591 0.32794 0.33358 1.00000
  Ni7 Ni 0.11048 0.22321 0.55842 1.00000
  Ni8 Ni 0.55625 0.11096 0.78002 1.00000
  O1 O 0.94101 0.88373 0.70548 1.00000
  O2 O 0.82353 0.64543 0.17768 1.00000
  O3 O 0.27816 0.55836 0.38736 1.00000
  O4 O 0.41486 0.76864 0.94061 1.00000
  O5 O 0.72184 0.44164 0.61264 1.00000
  O6 O 0.58514 0.23136 0.05939 1.00000
  O7 O 0.17647 0.35457 0.82232 1.00000
  O8 O 0.50000 0.00000 0.50000 1.00000
  O9 O 0.05899 0.11627 0.29452 1.00000
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