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Sr12Sn4N3

Alexandria ALEX

Alex-ID: agm003223603 · 空间群: P4/mmm (#123)

基础信息

化学式
Sr12Sn4N3
Alex-ID
agm003223603
元素数
3
位点数
19
空间群
P4/mmm (#123)
晶系
tetragonal
体积
591.67
ų
晶胞参数 a
5.2849
Å
晶胞参数 b
5.2849
Å
晶胞参数 c
21.1839
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr12Sn4N3
Sr
12.00 · 63.2%
Sn
4.00 · 21.1%
N
3.00 · 15.8%

能量与稳定性

凸包上方能量
0.0319
eV/atom
形成能
-0.6742
eV/atom
校正后总能量
-72.9533
eV
原始总能量
-72.9533
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.2867
总磁矩
0.9606
μB

其他信息

原型 ID

A3B4C12_3_spg123

分解产物

Sr7Sn3N2 Sr2N Sr9Sn3N2

计算时间

2021-12-17 00:02:16.012670

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: agm003223603).

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 agm003223603
data_agm003223603
_cell_length_a     5.28489
_cell_length_b     5.28489
_cell_length_c     21.18394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       591.66802
_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 0.50000 0.50000 0.86369 1.00000
  Sr2 Sr 0.50000 0.50000 0.13631 1.00000
  Sr3 Sr 0.50000 0.50000 0.37797 1.00000
  Sr4 Sr 0.50000 0.50000 0.62203 1.00000
  Sr5 Sr 0.50000 0.00000 0.00000 1.00000
  Sr6 Sr 0.50000 0.00000 0.25508 1.00000
  Sr7 Sr 0.50000 0.00000 0.50000 1.00000
  Sr8 Sr 0.50000 0.00000 0.74492 1.00000
  Sr9 Sr 0.00000 0.50000 0.00000 1.00000
  Sr10 Sr 0.00000 0.50000 0.25508 1.00000
  Sr11 Sr 0.00000 0.50000 0.50000 1.00000
  Sr12 Sr 0.00000 0.50000 0.74492 1.00000
  Sn1 Sn 0.00000 0.00000 0.88358 1.00000
  Sn2 Sn 0.00000 0.00000 0.11642 1.00000
  Sn3 Sn 0.00000 0.00000 0.37521 1.00000
  Sn4 Sn 0.00000 0.00000 0.62479 1.00000
  N1 N 0.50000 0.50000 0.24917 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
  N3 N 0.50000 0.50000 0.75083 1.00000
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