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Sr5N2Cl5

Alexandria ALEX

Alex-ID: agm003374791 · 空间群: C2/m (#12)

基础信息

化学式
Sr5N2Cl5
Alex-ID
agm003374791
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
312.77
ų
晶胞参数 a
4.0900
Å
晶胞参数 b
7.1680
Å
晶胞参数 c
11.5203
Å
α 角
104.31
°
β 角
90.00
°
γ 角
106.58
°

组成

元素组成(原子分数)
组成信息
化学式
Sr5N2Cl5
Sr
5.00 · 41.7%
N
2.00 · 16.7%
Cl
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1468
eV/atom
形成能
-1.9933
eV/atom
校正后总能量
-54.5412
eV
原始总能量
-54.5412
eV

电子结构

间接带隙
0.2660
eV
直接带隙
0.3747
eV
费米能级态密度
0.9980
总磁矩
1.0151
μB

其他信息

原型 ID

A2B5C5_24_spg12

分解产物

Sr2NCl SrN2 SrCl2

计算时间

2022-02-08 20:18:01.587438

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: agm003374791).

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 agm003374791
data_agm003374791
_cell_length_a     4.09003
_cell_length_b     7.16803
_cell_length_c     11.52030
_cell_angle_alpha  104.30515
_cell_angle_beta   90.00000
_cell_angle_gamma  106.57658
_cell_volume       312.76723
_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 0.10054 0.20109 0.36868 1.00000
  Sr2 Sr 0.64514 0.29027 0.80723 1.00000
  Sr3 Sr 0.35486 0.70973 0.19277 1.00000
  Sr4 Sr 0.89946 0.79891 0.63132 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.03864 0.07727 0.80349 1.00000
  N2 N 0.96136 0.92273 0.19651 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.66401 0.32802 0.06944 1.00000
  Cl3 Cl 0.75799 0.51599 0.36893 1.00000
  Cl4 Cl 0.24201 0.48401 0.63107 1.00000
  Cl5 Cl 0.33599 0.67198 0.93056 1.00000
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