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ZnCo7O8

Alexandria ALEX

Alex-ID: agm008298976 · 空间群: P3m1 (#156)

基础信息

化学式
ZnCo7O8
Alex-ID
agm008298976
元素数
3
位点数
16
空间群
P3m1 (#156)
晶系
trigonal
体积
197.56
ų
晶胞参数 a
6.5884
Å
晶胞参数 b
6.5884
Å
晶胞参数 c
5.2554
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
ZnCo7O8
Zn
1.00 · 6.3%
Co
7.00 · 43.8%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.3526
eV/atom
校正后总能量
-112.4524
eV
原始总能量
-93.7161
eV

电子结构

间接带隙
0.6813
eV
直接带隙
0.6813
eV
费米能级态密度
-0.0415
总磁矩
20.9886
μB

其他信息

原型 ID

AB7C8_8_spg156

分解产物

ZnCo3O4 CoO

计算时间

2024-09-23 04:42:25.562453

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: agm008298976).

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 agm008298976
data_agm008298976
_cell_length_a     6.58844
_cell_length_b     6.58844
_cell_length_c     5.25540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.56119
_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 0.33333 0.66667 0.49963 1.00000
  Co1 Co 0.83334 0.66669 0.49783 1.00000
  Co2 Co 0.50020 0.49980 0.99856 1.00000
  Co3 Co 0.99960 0.49980 0.99856 1.00000
  Co4 Co 0.33331 0.16666 0.49783 1.00000
  Co5 Co 0.83334 0.16666 0.49783 1.00000
  Co6 Co 0.50020 0.00040 0.99856 1.00000
  Co7 Co 0.00000 0.00000 0.99763 1.00000
  O1 O 0.33333 0.66667 0.88137 1.00000
  O2 O 0.00000 0.00000 0.37995 1.00000
  O3 O 0.33344 0.16672 0.88056 1.00000
  O4 O 0.83328 0.16672 0.88056 1.00000
  O5 O 0.83328 0.66656 0.88056 1.00000
  O6 O 0.49997 0.50003 0.38085 1.00000
  O7 O 0.00006 0.50003 0.38085 1.00000
  O8 O 0.49997 0.99994 0.38085 1.00000
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