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Zn2Co3

Alexandria ALEX

Alex-ID: agm005506849 · 空间群: Fdd2 (#43)

基础信息

化学式
Zn2Co3
Alex-ID
agm005506849
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
120.65
ų
晶胞参数 a
7.5537
Å
晶胞参数 b
6.6073
Å
晶胞参数 c
4.8584
Å
α 角
80.86
°
β 角
59.72
°
γ 角
39.42
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2Co3
Zn
4.00 · 40.0%
Co
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1544
eV/atom
形成能
0.1172
eV/atom
校正后总能量
-46.6839
eV
原始总能量
-46.6839
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
15.1043
总磁矩
8.1085
μB

其他信息

原型 ID

A2B3_55_spg43

分解产物

Zn11Co2 Co

计算时间

2023-03-20 05:12:49.099029

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: agm005506849).

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 agm005506849
data_agm005506849
_cell_length_a     7.55373
_cell_length_b     6.60733
_cell_length_c     4.85837
_cell_angle_alpha  80.85686
_cell_angle_beta   59.72289
_cell_angle_gamma  39.42026
_cell_volume       120.64735
_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 0.54678 0.35308 0.91635 1.00000
  Zn2 Zn 0.18379 0.91635 0.35308 1.00000
  Zn3 Zn 0.89692 0.70322 0.06621 1.00000
  Zn4 Zn 0.33365 0.06621 0.70322 1.00000
  Co1 Co 0.47876 0.33181 0.47121 1.00000
  Co2 Co 0.71823 0.47121 0.33181 1.00000
  Co3 Co 0.91819 0.77124 0.53177 1.00000
  Co4 Co 0.77879 0.53177 0.77124 1.00000
  Co5 Co 0.07245 0.92755 0.92755 1.00000
  Co6 Co 0.32245 0.17755 0.17755 1.00000
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