Zr9(CN2)2

Alexandria ALEX

Alex-ID: agm005644444 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Zr9(CN2)2

Alex-ID

agm005644444

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

449.23

Å³

晶胞参数 a

5.7090

晶胞参数 b

5.7090

晶胞参数 c

15.9155

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Zr9(CN2)2

18.00 · 60.0%

4.00 · 13.3%

8.00 · 26.7%

能量与稳定性

凸包上方能量

0.0660

eV/atom

形成能

-1.2298

eV/atom

校正后总能量

-291.2770

原始总能量

-291.2770

电子结构

间接带隙

0.0000

直接带隙

0.0281

费米能级态密度

20.9548

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

Zr8C4N3 Zr2N

计算时间

2023-06-18 16:22:21.465391

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: agm005644444).

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 agm005644444
data_agm005644444
_cell_length_a     5.70903
_cell_length_b     5.70903
_cell_length_c     15.91552
_cell_angle_alpha  89.99925
_cell_angle_beta   89.99925
_cell_angle_gamma  59.99842
_cell_volume       449.23038
_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 0.00002 0.32745 0.24999 1.00000
  Zr2 Zr 0.67255 0.99998 0.25001 1.00000
  Zr3 Zr 0.32745 0.67255 0.25000 1.00000
  Zr4 Zr 0.99998 0.67255 0.75001 1.00000
  Zr5 Zr 0.32745 0.00002 0.74999 1.00000
  Zr6 Zr 0.67255 0.32745 0.75000 1.00000
  Zr7 Zr 0.33671 0.65473 0.91626 1.00000
  Zr8 Zr 0.00857 0.33676 0.91625 1.00000
  Zr9 Zr 0.65479 0.00857 0.91626 1.00000
  Zr10 Zr 0.34527 0.66329 0.58374 1.00000
  Zr11 Zr 0.66324 0.99143 0.58375 1.00000
  Zr12 Zr 0.99143 0.34521 0.58374 1.00000
  Zr13 Zr 0.66329 0.34527 0.08374 1.00000
  Zr14 Zr 0.99143 0.66324 0.08375 1.00000
  Zr15 Zr 0.34521 0.99143 0.08374 1.00000
  Zr16 Zr 0.65473 0.33671 0.41626 1.00000
  Zr17 Zr 0.33676 0.00857 0.41625 1.00000
  Zr18 Zr 0.00857 0.65479 0.41626 1.00000
  C1 C 0.00004 0.00003 0.83961 1.00000
  C2 C 0.99997 0.99996 0.66039 1.00000
  C3 C 0.99996 0.99997 0.16039 1.00000
  C4 C 0.00003 0.00004 0.33961 1.00000
  N1 N 0.66672 0.66664 0.49434 1.00000
  N2 N 0.66664 0.66672 0.99434 1.00000
  N3 N 0.33328 0.33336 0.50566 1.00000
  N4 N 0.66667 0.66662 0.67137 1.00000
  N5 N 0.33336 0.33328 0.00566 1.00000
  N6 N 0.33338 0.33333 0.82863 1.00000
  N7 N 0.66662 0.66667 0.17137 1.00000
  N8 N 0.33333 0.33338 0.32863 1.00000

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