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KSr8N4

Alexandria ALEX

Alex-ID: agm097409334 · 空间群: Cm (#8)

基础信息

化学式
KSr8N4
Alex-ID
agm097409334
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
418.43
ų
晶胞参数 a
3.9834
Å
晶胞参数 b
10.7696
Å
晶胞参数 c
10.5847
Å
α 角
70.05
°
β 角
79.27
°
γ 角
89.86
°

组成

元素组成(原子分数)
组成信息
化学式
KSr8N4
K
1.00 · 7.7%
Sr
8.00 · 61.5%
N
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1517
eV/atom
形成能
-0.4666
eV/atom
校正后总能量
-52.4939
eV
原始总能量
-52.4939
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
6.2499
总磁矩
0.1884
μB

其他信息

原型 ID

AB4C8_1167_spg6

分解产物

Sr2N K

计算时间

2025-06-17 14:40:26

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: agm097409334).

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 agm097409334
data_agm097409334
_cell_length_a     3.98344
_cell_length_b     10.76957
_cell_length_c     10.58467
_cell_angle_alpha  70.04594
_cell_angle_beta   79.26519
_cell_angle_gamma  89.86191
_cell_volume       418.43183
_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
  K1 K 0.17983 0.95674 0.02915 1.00000
  Sr1 Sr 0.09732 0.21904 0.18993 1.00000
  Sr2 Sr 0.99357 0.59758 0.39363 1.00000
  Sr3 Sr 0.34718 0.57134 0.68205 1.00000
  Sr4 Sr 0.40986 0.29086 0.56444 1.00000
  Sr5 Sr 0.51519 0.90500 0.36054 1.00000
  Sr6 Sr 0.67766 0.54388 0.02196 1.00000
  Sr7 Sr 0.74488 0.29006 0.89218 1.00000
  Sr8 Sr 0.86361 0.89397 0.66360 1.00000
  N1 N 0.62467 0.10769 0.13666 1.00000
  N2 N 0.21626 0.43362 0.94604 1.00000
  N3 N 0.88365 0.41439 0.61545 1.00000
  N4 N 0.94634 0.77583 0.50436 1.00000
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