导航

HEAS Data Platform · 材料科学计算数据库

In4S3N2

Alexandria ALEX

Alex-ID: agm005502899 · 空间群: C2/m (#12)

基础信息

化学式
In4S3N2
Alex-ID
agm005502899
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
180.09
ų
晶胞参数 a
6.6328
Å
晶胞参数 b
6.6328
Å
晶胞参数 c
9.6939
Å
α 角
52.59
°
β 角
52.59
°
γ 角
33.09
°

组成

元素组成(原子分数)
组成信息
化学式
In4S3N2
In
4.00 · 44.4%
S
3.00 · 33.3%
N
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1738
eV/atom
形成能
-0.4095
eV/atom
校正后总能量
-43.0516
eV
原始总能量
-41.0612
eV

电子结构

间接带隙
0.2053
eV
直接带隙
0.3844
eV
费米能级态密度
0.8749
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_164_spg12

分解产物

InS InSN2 InN

计算时间

2023-03-19 14:11:31.077082

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: agm005502899).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005502899
data_agm005502899
_cell_length_a     6.63280
_cell_length_b     6.63280
_cell_length_c     9.69385
_cell_angle_alpha  52.58756
_cell_angle_beta   52.58756
_cell_angle_gamma  33.08792
_cell_volume       180.08970
_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
  In1 In 0.21980 0.21980 0.65408 1.00000
  In2 In 0.78020 0.78020 0.34592 1.00000
  In3 In 0.57934 0.57934 0.13476 1.00000
  In4 In 0.42066 0.42066 0.86524 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.81103 0.81103 0.80029 1.00000
  S3 S 0.18897 0.18897 0.19971 1.00000
  N1 N 0.36649 0.36649 0.36128 1.00000
  N2 N 0.63351 0.63351 0.63872 1.00000
获取直接链接