ZnSiN4O

Alexandria ALEX

Alex-ID: agm002102425 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

ZnSiN4O

Alex-ID

agm002102425

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

171.14

Å³

晶胞参数 a

5.2747

晶胞参数 b

5.5973

晶胞参数 c

6.4400

α 角

99.71

β 角

97.50

γ 角

111.01

组成

元素组成（原子分数）

组成信息

化学式

ZnSiN4O

2.00 · 14.3%

8.00 · 57.1%

2.00 · 14.3%

能量与稳定性

凸包上方能量

0.4645

eV/atom

形成能

-0.5455

eV/atom

校正后总能量

-94.5756

原始总能量

-93.1710

电子结构

间接带隙

1.2676

直接带隙

1.4170

费米能级态密度

-0.0009

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD4_354_spg1

分解产物

Zn2SiO4 ZnSiN2 SiO2 N2

计算时间

2021-11-11 21:36:46.333670

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: agm002102425).

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 agm002102425
data_agm002102425
_cell_length_a     5.27466
_cell_length_b     5.59733
_cell_length_c     6.43997
_cell_angle_alpha  99.70818
_cell_angle_beta   97.49773
_cell_angle_gamma  111.01158
_cell_volume       171.14106
_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 0.17857 0.00031 0.66073 1.00000
  Zn2 Zn 0.20853 0.61318 0.18253 1.00000
  Si1 Si 0.39265 0.60672 0.72826 1.00000
  Si2 Si 0.82459 0.34846 0.70036 1.00000
  N1 N 0.67544 0.76766 0.26760 1.00000
  N2 N 0.19474 0.64278 0.48961 1.00000
  N3 N 0.34396 0.24155 0.13822 1.00000
  N4 N 0.42958 0.11214 0.21059 1.00000
  N5 N 0.80928 0.02388 0.67053 1.00000
  N6 N 0.50238 0.35220 0.71079 1.00000
  N7 N 0.86939 0.82407 0.20206 1.00000
  N8 N 0.13070 0.57841 0.87721 1.00000
  O1 O 0.65003 0.90541 0.82821 1.00000
  O2 O 0.92004 0.41886 0.46499 1.00000

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