Zn5(GeN3)2

Alexandria ALEX

Alex-ID: agm005284185 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Zn5(GeN3)2

Alex-ID

agm005284185

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

358.65

Å³

晶胞参数 a

5.3245

晶胞参数 b

5.3245

晶胞参数 c

14.0033

α 角

88.55

β 角

88.55

γ 角

64.66

组成

元素组成（原子分数）

组成信息

化学式

Zn5(GeN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.1675

eV/atom

形成能

-0.0779

eV/atom

校正后总能量

-128.7058

原始总能量

-128.7058

电子结构

间接带隙

0.6644

直接带隙

0.7017

费米能级态密度

-0.1973

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_42_spg15

分解产物

ZnGeN2 Zn3N2

计算时间

2023-05-10 16:08:36.900194

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: agm005284185).

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 agm005284185
data_agm005284185
_cell_length_a     5.32452
_cell_length_b     5.32452
_cell_length_c     14.00334
_cell_angle_alpha  88.55103
_cell_angle_beta   88.55103
_cell_angle_gamma  64.66206
_cell_volume       358.64964
_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 0.14947 0.61677 0.04113 1.00000
  Zn2 Zn 0.38323 0.85053 0.45887 1.00000
  Zn3 Zn 0.85053 0.38323 0.95887 1.00000
  Zn4 Zn 0.61677 0.14947 0.54113 1.00000
  Zn5 Zn 0.78025 0.93667 0.72544 1.00000
  Zn6 Zn 0.06333 0.21975 0.77456 1.00000
  Zn7 Zn 0.21975 0.06333 0.27456 1.00000
  Zn8 Zn 0.93667 0.78025 0.22544 1.00000
  Zn9 Zn 0.45111 0.54889 0.75000 1.00000
  Zn10 Zn 0.54889 0.45111 0.25000 1.00000
  Ge1 Ge 0.96648 0.45591 0.59597 1.00000
  Ge2 Ge 0.54409 0.03352 0.90403 1.00000
  Ge3 Ge 0.03352 0.54409 0.40403 1.00000
  Ge4 Ge 0.45591 0.96648 0.09597 1.00000
  N1 N 0.74736 0.28733 0.64511 1.00000
  N2 N 0.71267 0.25264 0.85489 1.00000
  N3 N 0.25264 0.71267 0.35489 1.00000
  N4 N 0.28733 0.74736 0.14511 1.00000
  N5 N 0.08296 0.55870 0.70718 1.00000
  N6 N 0.44130 0.91704 0.79282 1.00000
  N7 N 0.91704 0.44130 0.29282 1.00000
  N8 N 0.55870 0.08296 0.20718 1.00000
  N9 N 0.77083 0.74324 0.50290 1.00000
  N10 N 0.25676 0.22917 0.99710 1.00000
  N11 N 0.22917 0.25676 0.49710 1.00000
  N12 N 0.74324 0.77083 0.00290 1.00000

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