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Sr4NiN8

Alexandria ALEX

Alex-ID: agm097689692 · 空间群: P1 (#1)

基础信息

化学式
Sr4NiN8
Alex-ID
agm097689692
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
222.24
ų
晶胞参数 a
3.9528
Å
晶胞参数 b
8.7033
Å
晶胞参数 c
8.1099
Å
α 角
125.81
°
β 角
88.08
°
γ 角
82.51
°

组成

元素组成(原子分数)
组成信息
化学式
Sr4NiN8
Sr
4.00 · 30.8%
Ni
1.00 · 7.7%
N
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1113
eV/atom
形成能
-0.5944
eV/atom
校正后总能量
-83.8890
eV
原始总能量
-83.8890
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0195
eV
费米能级态密度
5.6029
总磁矩
0.4897
μB

其他信息

原型 ID

AB4C8_1630_spg1

分解产物

SrN2 SrNiN SrN6

计算时间

2025-06-22 10:10:01

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: agm097689692).

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 agm097689692
data_agm097689692
_cell_length_a     3.95285
_cell_length_b     8.70326
_cell_length_c     8.10990
_cell_angle_alpha  125.80566
_cell_angle_beta   88.08397
_cell_angle_gamma  82.50894
_cell_volume       222.24344
_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 0.09562 0.96896 0.89353 1.00000
  Sr2 Sr 0.91098 0.10775 0.49814 1.00000
  Sr3 Sr 0.20444 0.51289 0.98178 1.00000
  Sr4 Sr 0.60182 0.45318 0.41349 1.00000
  Ni1 Ni 0.55791 0.85182 0.10514 1.00000
  N1 N 0.40044 0.10354 0.22682 1.00000
  N2 N 0.58849 0.09971 0.80187 1.00000
  N3 N 0.66237 0.63678 0.27317 1.00000
  N4 N 0.60718 0.65666 0.82422 1.00000
  N5 N 0.15086 0.23548 0.26711 1.00000
  N6 N 0.71111 0.47394 0.73723 1.00000
  N7 N 0.65129 0.77325 0.26118 1.00000
  N8 N 0.35748 0.12606 0.71631 1.00000
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