Zn8GaN6

Alexandria ALEX

Alex-ID: agm006044342 · 空间群: P6_3cm (#185)

Alexandria Database API

基础信息

化学式

Zn8GaN6

Alex-ID

agm006044342

元素数

位点数

空间群

P6_3cm (#185)

晶系

hexagonal

体积

365.41

Å³

晶胞参数 a

5.9561

晶胞参数 b

5.9561

晶胞参数 c

11.8941

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

Zn8GaN6

16.00 · 53.3%

2.00 · 6.7%

12.00 · 40.0%

能量与稳定性

凸包上方能量

0.1094

eV/atom

形成能

-0.0032

eV/atom

校正后总能量

-122.0351

原始总能量

-122.0351

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.1092

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C8_10_spg185

分解产物

GaN Zn Zn3N2

计算时间

2023-08-31 09:56:52.311134

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: agm006044342).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006044342
data_agm006044342
_cell_length_a     5.95606
_cell_length_b     5.95606
_cell_length_c     11.89411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       365.40992
_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 0.69851 0.69851 0.27239 1.00000
  Zn2 Zn 0.62032 0.62032 0.61940 1.00000
  Zn3 Zn 0.37968 0.37968 0.11940 1.00000
  Zn4 Zn 0.30149 0.30149 0.77239 1.00000
  Zn5 Zn 0.66667 0.33333 0.93068 1.00000
  Zn6 Zn 0.66667 0.33333 0.43068 1.00000
  Zn7 Zn 0.30149 0.00000 0.27239 1.00000
  Zn8 Zn 0.37968 0.00000 0.61940 1.00000
  Zn9 Zn 0.62032 0.00000 0.11940 1.00000
  Zn10 Zn 0.00000 0.69851 0.77239 1.00000
  Zn11 Zn 0.69851 0.00000 0.77239 1.00000
  Zn12 Zn 1.00000 0.62032 0.11940 1.00000
  Zn13 Zn 0.33333 0.66667 0.43068 1.00000
  Zn14 Zn 0.33333 0.66667 0.93068 1.00000
  Zn15 Zn 0.00000 0.37968 0.61940 1.00000
  Zn16 Zn 1.00000 0.30149 0.27239 1.00000
  Ga1 Ga 0.00000 0.00000 0.48564 1.00000
  Ga2 Ga 0.00000 0.00000 0.98564 1.00000
  N1 N 0.68079 0.68079 0.44668 1.00000
  N2 N 0.31921 0.31921 0.94668 1.00000
  N3 N 0.66667 0.33333 0.70552 1.00000
  N4 N 0.00000 0.00000 0.67223 1.00000
  N5 N 0.00000 0.00000 0.17223 1.00000
  N6 N 0.66667 0.33333 0.20552 1.00000
  N7 N 0.31921 0.00000 0.44668 1.00000
  N8 N 0.00000 0.68079 0.94668 1.00000
  N9 N 0.68079 0.00000 0.94668 1.00000
  N10 N 0.33333 0.66667 0.20552 1.00000
  N11 N 0.33333 0.66667 0.70552 1.00000
  N12 N 1.00000 0.31921 0.44668 1.00000

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