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NiO2

Alexandria ALEX

Alex-ID: agm005249046 · 空间群: I4/m (#87)

基础信息

化学式
NiO2
Alex-ID
agm005249046
元素数
2
位点数
12
空间群
I4/m (#87)
晶系
tetragonal
体积
128.11
ų
晶胞参数 a
6.8695
Å
晶胞参数 b
6.8695
Å
晶胞参数 c
6.8695
Å
α 角
92.44
°
β 角
92.44
°
γ 角
156.18
°

组成

元素组成(原子分数)
组成信息
化学式
NiO2
Ni
4.00 · 33.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2722
eV/atom
形成能
-0.4608
eV/atom
校正后总能量
-68.3308
eV
原始总能量
-54.0565
eV

电子结构

间接带隙
0.2845
eV
直接带隙
0.6221
eV
费米能级态密度
0.0289
总磁矩
-0.0252
μB

其他信息

原型 ID

AB2_26_spg87

分解产物

NiO8 NiO

计算时间

2023-05-05 07:25:07.485427

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: agm005249046).

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 agm005249046
data_agm005249046
_cell_length_a     6.86955
_cell_length_b     6.86955
_cell_length_c     6.86955
_cell_angle_alpha  92.44113
_cell_angle_beta   92.44113
_cell_angle_gamma  156.17938
_cell_volume       128.10879
_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
  Ni1 Ni 0.16764 0.65085 0.81849 1.00000
  Ni2 Ni 0.34915 0.16764 0.51679 1.00000
  Ni3 Ni 0.65085 0.83236 0.48321 1.00000
  Ni4 Ni 0.83236 0.34915 0.18151 1.00000
  O1 O 0.45552 0.82754 0.28306 1.00000
  O2 O 0.17246 0.45552 0.62798 1.00000
  O3 O 0.82754 0.54448 0.37202 1.00000
  O4 O 0.54448 0.17246 0.71694 1.00000
  O5 O 0.79921 0.15389 0.95311 1.00000
  O6 O 0.84611 0.79921 0.64532 1.00000
  O7 O 0.20079 0.84611 0.04689 1.00000
  O8 O 0.15389 0.20079 0.35468 1.00000
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