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Rb(SN3)2

Alexandria ALEX

Alex-ID: agm005754049 · 空间群: P-1 (#2)

基础信息

化学式
Rb(SN3)2
Alex-ID
agm005754049
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
229.94
ų
晶胞参数 a
9.2985
Å
晶胞参数 b
7.8939
Å
晶胞参数 c
10.2317
Å
α 角
42.45
°
β 角
121.36
°
γ 角
150.73
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(SN3)2
Rb
1.00 · 11.1%
S
2.00 · 22.2%
N
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.3908
eV/atom
形成能
-0.0684
eV/atom
校正后总能量
-57.5526
eV
原始总能量
-56.2257
eV

电子结构

间接带隙
0.4273
eV
直接带隙
0.7682
eV
费米能级态密度
-0.0677
总磁矩
1.0053
μB

其他信息

原型 ID

AB2C6_2895_spg12

分解产物

Rb(SN)4 RbN6 SN

计算时间

2023-07-09 03:25:27.362147

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: agm005754049).

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 agm005754049
data_agm005754049
_cell_length_a     9.29853
_cell_length_b     7.89394
_cell_length_c     10.23169
_cell_angle_alpha  42.45268
_cell_angle_beta   121.35783
_cell_angle_gamma  150.72734
_cell_volume       229.94403
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.56797 0.23972 0.86020 1.00000
  S2 S 0.43203 0.76028 0.13980 1.00000
  N1 N 0.61695 0.66583 0.76581 1.00000
  N2 N 0.38305 0.33417 0.23419 1.00000
  N3 N 0.81069 0.22721 0.39478 1.00000
  N4 N 0.28454 0.04888 0.42273 1.00000
  N5 N 0.71546 0.95112 0.57727 1.00000
  N6 N 0.18931 0.77279 0.60522 1.00000
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