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Co4NiO8

Alexandria ALEX

Alex-ID: agm005270116 · 空间群: C2/m (#12)

基础信息

化学式
Co4NiO8
Alex-ID
agm005270116
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
137.13
ų
晶胞参数 a
5.7479
Å
晶胞参数 b
5.7479
Å
晶胞参数 c
5.8794
Å
α 角
60.12
°
β 角
60.12
°
γ 角
59.55
°

组成

元素组成(原子分数)
组成信息
化学式
Co4NiO8
Co
4.00 · 30.8%
Ni
1.00 · 7.7%
O
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1099
eV/atom
形成能
-1.0858
eV/atom
校正后总能量
-88.0606
eV
原始总能量
-72.7823
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0699
eV
费米能级态密度
1.2088
总磁矩
6.0180
μB

其他信息

原型 ID

AB4C8_0_spg166

分解产物

Co2NiO4 NiO8 Co3O4

计算时间

2023-05-06 14:10:47.588767

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: agm005270116).

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 agm005270116
data_agm005270116
_cell_length_a     5.74790
_cell_length_b     5.74790
_cell_length_c     5.87939
_cell_angle_alpha  60.12271
_cell_angle_beta   60.12271
_cell_angle_gamma  59.55376
_cell_volume       137.13484
_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
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Co4 Co 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.73504 0.73504 0.80670 1.00000
  O2 O 0.23233 0.72158 0.78389 1.00000
  O3 O 0.72158 0.23233 0.78389 1.00000
  O4 O 0.25046 0.25046 0.78239 1.00000
  O5 O 0.74954 0.74954 0.21761 1.00000
  O6 O 0.27842 0.76767 0.21611 1.00000
  O7 O 0.76767 0.27842 0.21611 1.00000
  O8 O 0.26496 0.26496 0.19330 1.00000
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