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Re(SnN2)6

Alexandria ALEX

Alex-ID: agm065044167 · 空间群: R-3 (#148)

基础信息

化学式
Re(SnN2)6
Alex-ID
agm065044167
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
247.92
ų
晶胞参数 a
6.3880
Å
晶胞参数 b
6.3880
Å
晶胞参数 c
6.3880
Å
α 角
99.73
°
β 角
99.73
°
γ 角
99.73
°

组成

元素组成(原子分数)
组成信息
化学式
Re(SnN2)6
Re
1.00 · 5.3%
Sn
6.00 · 31.6%
N
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.5611
eV/atom
形成能
0.4965
eV/atom
校正后总能量
-122.4618
eV
原始总能量
-122.4618
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
6.9065
总磁矩
5.0763
μB

其他信息

原型 ID

AB6C12_0_spg204

分解产物

Re2N3 SnN N2

计算时间

2024-08-08 01:16:21.360991

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: agm065044167).

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 agm065044167
data_agm065044167
_cell_length_a     6.38797
_cell_length_b     6.38797
_cell_length_c     6.38797
_cell_angle_alpha  99.73206
_cell_angle_beta   99.73206
_cell_angle_gamma  99.73206
_cell_volume       247.92498
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33649 0.60236 0.14248 1.00000
  Sn2 Sn 0.39764 0.85752 0.66351 1.00000
  Sn3 Sn 0.85752 0.66351 0.39764 1.00000
  Sn4 Sn 0.66351 0.39764 0.85752 1.00000
  Sn5 Sn 0.60236 0.14248 0.33649 1.00000
  Sn6 Sn 0.14248 0.33649 0.60236 1.00000
  N1 N 0.17466 0.59074 0.40313 1.00000
  N2 N 0.59074 0.40313 0.17466 1.00000
  N3 N 0.40313 0.17466 0.59074 1.00000
  N4 N 0.82534 0.40926 0.59687 1.00000
  N5 N 0.40926 0.59687 0.82534 1.00000
  N6 N 0.59687 0.82534 0.40926 1.00000
  N7 N 0.87757 0.71187 0.05253 1.00000
  N8 N 0.94747 0.12243 0.28813 1.00000
  N9 N 0.28813 0.94747 0.12243 1.00000
  N10 N 0.12243 0.28813 0.94747 1.00000
  N11 N 0.05253 0.87757 0.71187 1.00000
  N12 N 0.71187 0.05253 0.87757 1.00000
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