Zr6Zn6N

Alexandria ALEX

Alex-ID: agm024669108 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式

Zr6Zn6N

Alex-ID

agm024669108

元素数

位点数

空间群

Fd-3m (#227)

晶系

cubic

体积

444.85

Å³

晶胞参数 a

8.5686

晶胞参数 b

8.5686

晶胞参数 c

8.5686

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Zr6Zn6N

12.00 · 46.2%

2.00 · 7.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5571

eV/atom

校正后总能量

-148.3059

原始总能量

-148.3059

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

28.4006

总磁矩

0.0024

μB

其他信息

原型 ID

AB6C6_21_spg227

分解产物

Zr6Zn6N

计算时间

2024-11-03 21:29:48.724824

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: agm024669108).

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 agm024669108
data_agm024669108
_cell_length_a     8.56862
_cell_length_b     8.56862
_cell_length_c     8.56862
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       444.85416
_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
  Zr1 Zr 0.30999 0.69001 0.69001 1.00000
  Zr2 Zr 0.55999 0.94001 0.94001 1.00000
  Zr3 Zr 0.55999 0.55999 0.94001 1.00000
  Zr4 Zr 0.94001 0.55999 0.94001 1.00000
  Zr5 Zr 0.30999 0.30999 0.69001 1.00000
  Zr6 Zr 0.94001 0.55999 0.55999 1.00000
  Zr7 Zr 0.30999 0.69001 0.30999 1.00000
  Zr8 Zr 0.94001 0.94001 0.55999 1.00000
  Zr9 Zr 0.69001 0.30999 0.69001 1.00000
  Zr10 Zr 0.69001 0.69001 0.30999 1.00000
  Zr11 Zr 0.69001 0.30999 0.30999 1.00000
  Zr12 Zr 0.55999 0.94001 0.55999 1.00000
  Zn1 Zn 0.00614 0.33129 0.33129 1.00000
  Zn2 Zn 0.91871 0.24386 0.91871 1.00000
  Zn3 Zn 0.91871 0.91871 0.24386 1.00000
  Zn4 Zn 0.91871 0.91871 0.91871 1.00000
  Zn5 Zn 0.33129 0.00614 0.33129 1.00000
  Zn6 Zn 0.24386 0.91871 0.91871 1.00000
  Zn7 Zn 0.33129 0.33129 0.33129 1.00000
  Zn8 Zn 0.33129 0.33129 0.00614 1.00000
  Zn9 Zn 0.62500 0.12500 0.12500 1.00000
  Zn10 Zn 0.12500 0.62500 0.12500 1.00000
  Zn11 Zn 0.12500 0.12500 0.62500 1.00000
  Zn12 Zn 0.12500 0.12500 0.12500 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.75000 0.75000 0.75000 1.00000

获取直接链接