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Zn4Co12CN3

Alexandria ALEX

Alex-ID: agm044721501 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Zn4Co12CN3
Alex-ID
agm044721501
元素数
4
位点数
20
空间群
P4/mmm (#123)
晶系
tetragonal
体积
209.14
ų
晶胞参数 a
3.7412
Å
晶胞参数 b
3.7412
Å
晶胞参数 c
14.9424
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zn4Co12CN3
Zn
4.00 · 20.0%
Co
12.00 · 60.0%
C
1.00 · 5.0%
N
3.00 · 15.0%

能量与稳定性

凸包上方能量
0.0102
eV/atom
形成能
-0.1147
eV/atom
校正后总能量
-125.9742
eV
原始总能量
-125.9741
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
19.3543
总磁矩
0.9274
μB

其他信息

原型 ID

AB3C4D12_36_spg123

分解产物

ZnCo3N Zn11Co2 C Co

计算时间

2024-09-25 23:40:31.746074

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: agm044721501).

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 agm044721501
data_agm044721501
_cell_length_a     3.74121
_cell_length_b     3.74121
_cell_length_c     14.94242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.14412
_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 0.00000 0.00000 0.12248 1.00000
  Zn2 Zn 0.00000 0.00000 0.37395 1.00000
  Zn3 Zn 0.00000 0.00000 0.62605 1.00000
  Zn4 Zn 0.00000 0.00000 0.87752 1.00000
  Co1 Co 0.50000 0.50000 0.12511 1.00000
  Co2 Co 0.50000 0.50000 0.37469 1.00000
  Co3 Co 0.50000 0.50000 0.62531 1.00000
  Co4 Co 0.50000 0.50000 0.87489 1.00000
  Co5 Co 0.50000 0.00000 0.00000 1.00000
  Co6 Co 0.50000 0.00000 0.24816 1.00000
  Co7 Co 0.50000 0.00000 0.50000 1.00000
  Co8 Co 0.50000 0.00000 0.75184 1.00000
  Co9 Co 0.00000 0.50000 0.00000 1.00000
  Co10 Co 0.00000 0.50000 0.24816 1.00000
  Co11 Co 0.00000 0.50000 0.50000 1.00000
  Co12 Co 0.00000 0.50000 0.75184 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.25072 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
  N3 N 0.50000 0.50000 0.74928 1.00000
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