ZnFe3N

Alexandria ALEX

Alex-ID: agm003106295 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

ZnFe3N

Alex-ID

agm003106295

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

217.82

Å³

晶胞参数 a

9.8027

晶胞参数 b

6.8554

晶胞参数 c

6.8554

α 角

77.49

β 角

123.20

γ 角

56.80

组成

元素组成（原子分数）

组成信息

化学式

ZnFe3N

4.00 · 20.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1187

eV/atom

形成能

-0.0726

eV/atom

校正后总能量

-139.9267

原始总能量

-139.9267

电子结构

间接带隙

0.0000

直接带隙

0.0036

费米能级态密度

16.2924

总磁矩

21.9570

μB

其他信息

原型 ID

ABC3_208_spg15

分解产物

ZnFe3N

计算时间

2016-02-11 17:55:27

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: agm003106295).

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 agm003106295
data_agm003106295
_cell_length_a     9.80271
_cell_length_b     6.85537
_cell_length_c     6.85537
_cell_angle_alpha  77.49184
_cell_angle_beta   123.20038
_cell_angle_gamma  56.79962
_cell_volume       217.82168
_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 0.08995 0.47727 0.39445 1.00000
  Zn2 Zn 0.41005 0.89445 0.97727 1.00000
  Zn3 Zn 0.91005 0.52273 0.60555 1.00000
  Zn4 Zn 0.58995 0.10555 0.02273 1.00000
  Fe1 Fe 0.42218 0.38664 0.47857 1.00000
  Fe2 Fe 0.07782 0.97857 0.88664 1.00000
  Fe3 Fe 0.57782 0.61336 0.52143 1.00000
  Fe4 Fe 0.92218 0.02143 0.11336 1.00000
  Fe5 Fe 0.08238 0.23668 0.15058 1.00000
  Fe6 Fe 0.41762 0.65058 0.73668 1.00000
  Fe7 Fe 0.91762 0.76332 0.84942 1.00000
  Fe8 Fe 0.58238 0.34942 0.26332 1.00000
  Fe9 Fe 0.58618 0.86775 0.76148 1.00000
  Fe10 Fe 0.91382 0.26148 0.36775 1.00000
  Fe11 Fe 0.41382 0.13225 0.23852 1.00000
  Fe12 Fe 0.08618 0.73852 0.63225 1.00000
  N1 N 0.75000 0.18276 0.68276 1.00000
  N2 N 0.25000 0.81724 0.31724 1.00000
  N3 N 0.75000 0.45203 0.95203 1.00000
  N4 N 0.25000 0.54797 0.04797 1.00000

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