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Sr6Sn2HN

Alexandria ALEX

Alex-ID: agm007196671 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Sr6Sn2HN
Alex-ID
agm007196671
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
292.37
ų
晶胞参数 a
7.4499
Å
晶胞参数 b
7.4499
Å
晶胞参数 c
7.4499
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr6Sn2HN
Sr
6.00 · 60.0%
Sn
2.00 · 20.0%
H
1.00 · 10.0%
N
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7238
eV/atom
校正后总能量
-36.5733
eV
原始总能量
-36.5733
eV

电子结构

间接带隙
0.1365
eV
直接带隙
0.1365
eV
费米能级态密度
0.2296
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_224_spg148

分解产物

Sr6Sn2HN

计算时间

2024-04-07 09:16:18

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: agm007196671).

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 agm007196671
data_agm007196671
_cell_length_a     7.44987
_cell_length_b     7.44987
_cell_length_c     7.44987
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       292.36855
_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 0.24122 0.75878 0.75878 1.00000
  Sr2 Sr 0.75878 0.75878 0.24122 1.00000
  Sr3 Sr 0.24122 0.75878 0.24122 1.00000
  Sr4 Sr 0.75878 0.24122 0.75878 1.00000
  Sr5 Sr 0.75878 0.24122 0.24122 1.00000
  Sr6 Sr 0.24122 0.24122 0.75878 1.00000
  Sn1 Sn 0.25000 0.25000 0.25000 1.00000
  Sn2 Sn 0.75000 0.75000 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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