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SrI3N

Alexandria ALEX

Alex-ID: agm005802550 · 空间群: P-1 (#2)

基础信息

化学式
SrI3N
Alex-ID
agm005802550
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
402.22
ų
晶胞参数 a
5.0854
Å
晶胞参数 b
9.3128
Å
晶胞参数 c
14.9170
Å
α 角
139.70
°
β 角
107.01
°
γ 角
91.06
°

组成

元素组成(原子分数)
组成信息
化学式
SrI3N
Sr
2.00 · 20.0%
I
6.00 · 60.0%
N
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.6604
eV/atom
形成能
-0.4367
eV/atom
校正后总能量
-32.9517
eV
原始总能量
-32.9517
eV

电子结构

间接带隙
0.5436
eV
直接带隙
0.6936
eV
费米能级态密度
-0.2400
总磁矩
1.9987
μB

其他信息

原型 ID

ABC3_8342_spg2

分解产物

Sr(IN)2 SrI2 I

计算时间

2023-07-05 08:29:14.729936

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: agm005802550).

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 agm005802550
data_agm005802550
_cell_length_a     5.08544
_cell_length_b     9.31280
_cell_length_c     14.91704
_cell_angle_alpha  139.70452
_cell_angle_beta   107.00703
_cell_angle_gamma  91.05641
_cell_volume       402.21687
_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
  Sr1 Sr 0.01341 0.16330 0.73745 1.00000
  Sr2 Sr 0.98659 0.83670 0.26254 1.00000
  I1 I 0.31929 0.77595 0.07884 1.00000
  I2 I 0.68071 0.22405 0.92116 1.00000
  I3 I 0.08202 0.39524 0.35919 1.00000
  I4 I 0.91798 0.60476 0.64081 1.00000
  I5 I 0.56137 0.69111 0.33813 1.00000
  I6 I 0.43863 0.30889 0.66187 1.00000
  N1 N 0.00064 0.24873 0.39809 1.00000
  N2 N 0.99936 0.75127 0.60191 1.00000
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