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Zn7CoO8

Alexandria ALEX

Alex-ID: agm008298891 · 空间群: P3m1 (#156)

基础信息

化学式
Zn7CoO8
Alex-ID
agm008298891
元素数
3
位点数
16
空间群
P3m1 (#156)
晶系
trigonal
体积
198.51
ų
晶胞参数 a
6.5749
Å
晶胞参数 b
6.5749
Å
晶胞参数 c
5.3024
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zn7CoO8
Zn
7.00 · 43.8%
Co
1.00 · 6.3%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0002
eV/atom
形成能
-1.7218
eV/atom
校正后总能量
-83.2858
eV
原始总能量
-75.7935
eV

电子结构

间接带隙
0.5684
eV
直接带隙
0.6681
eV
费米能级态密度
-0.2391
总磁矩
3.0211
μB

其他信息

原型 ID

AB7C8_8_spg156

分解产物

Zn3CoO4 ZnO

计算时间

2024-12-29 00:55:33

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: agm008298891).

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 agm008298891
data_agm008298891
_cell_length_a     6.57490
_cell_length_b     6.57490
_cell_length_c     5.30244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       198.51108
_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
  Zn1 Zn 0.16652 0.33305 0.49962 1.00000
  Zn2 Zn 0.83331 0.16669 0.00008 1.00000
  Zn3 Zn 0.33337 0.16669 0.00008 1.00000
  Zn4 Zn 0.66695 0.83348 0.49962 1.00000
  Zn5 Zn 0.16652 0.83348 0.49962 1.00000
  Zn6 Zn 0.83331 0.66663 0.00008 1.00000
  Zn7 Zn 0.33333 0.66667 0.99969 1.00000
  Co1 Co 0.66667 0.33333 0.49995 1.00000
  O1 O 0.66667 0.33333 0.87920 1.00000
  O2 O 0.33333 0.66667 0.37914 1.00000
  O3 O 0.66671 0.83336 0.87902 1.00000
  O4 O 0.16664 0.83336 0.87902 1.00000
  O5 O 0.16664 0.33329 0.87902 1.00000
  O6 O 0.83312 0.16688 0.37938 1.00000
  O7 O 0.33376 0.16688 0.37938 1.00000
  O8 O 0.83312 0.66624 0.37938 1.00000
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