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Rb2Sn2H3N

Alexandria ALEX

Alex-ID: agm005238152 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Rb2Sn2H3N
Alex-ID
agm005238152
元素数
4
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,658.47
ų
晶胞参数 a
9.5370
Å
晶胞参数 b
13.3939
Å
晶胞参数 c
13.6435
Å
α 角
72.10
°
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
Rb2Sn2H3N
Rb
16.00 · 25.0%
Sn
16.00 · 25.0%
H
24.00 · 37.5%
N
8.00 · 12.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4216
eV/atom
校正后总能量
-247.8829
eV
原始总能量
-247.8829
eV

电子结构

间接带隙
1.1753
eV
直接带隙
1.1753
eV
费米能级态密度
-0.0186
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D3_24_spg14

分解产物

Rb2Sn2H3N

计算时间

2023-04-29 12:58:54.579077

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: agm005238152).

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 agm005238152
data_agm005238152
_cell_length_a     9.53698
_cell_length_b     13.39394
_cell_length_c     13.64355
_cell_angle_alpha  72.10422
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1658.47484
_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 0.55595 0.18045 0.57281 1.00000
  Rb2 Rb 0.05595 0.31955 0.42719 1.00000
  Rb3 Rb 0.44405 0.81955 0.42719 1.00000
  Rb4 Rb 0.94405 0.68045 0.57281 1.00000
  Rb5 Rb 0.21690 0.92297 0.86880 1.00000
  Rb6 Rb 0.71690 0.57703 0.13120 1.00000
  Rb7 Rb 0.78310 0.07703 0.13120 1.00000
  Rb8 Rb 0.28310 0.42297 0.86880 1.00000
  Rb9 Rb 0.20065 0.01416 0.54055 1.00000
  Rb10 Rb 0.70065 0.48584 0.45945 1.00000
  Rb11 Rb 0.79935 0.98584 0.45945 1.00000
  Rb12 Rb 0.29935 0.51416 0.54055 1.00000
  Rb13 Rb 0.71542 0.93763 0.90691 1.00000
  Rb14 Rb 0.21542 0.56237 0.09309 1.00000
  Rb15 Rb 0.28458 0.06237 0.09309 1.00000
  Rb16 Rb 0.78458 0.43763 0.90691 1.00000
  Sn1 Sn 0.21946 0.21475 0.71751 1.00000
  Sn2 Sn 0.71946 0.28525 0.28249 1.00000
  Sn3 Sn 0.78054 0.78525 0.28249 1.00000
  Sn4 Sn 0.28054 0.71475 0.71751 1.00000
  Sn5 Sn 0.00783 0.18907 0.88483 1.00000
  Sn6 Sn 0.50783 0.31093 0.11517 1.00000
  Sn7 Sn 0.99217 0.81093 0.11517 1.00000
  Sn8 Sn 0.49217 0.68907 0.88483 1.00000
  Sn9 Sn 0.98464 0.36898 0.68976 1.00000
  Sn10 Sn 0.48464 0.13102 0.31024 1.00000
  Sn11 Sn 0.01536 0.63102 0.31024 1.00000
  Sn12 Sn 0.51536 0.86898 0.68976 1.00000
  Sn13 Sn 0.92410 0.15043 0.69078 1.00000
  Sn14 Sn 0.42410 0.34957 0.30922 1.00000
  Sn15 Sn 0.07590 0.84957 0.30922 1.00000
  Sn16 Sn 0.57590 0.65043 0.69078 1.00000
  H1 H 0.16427 0.16457 0.30503 1.00000
  H2 H 0.66427 0.33543 0.69497 1.00000
  H3 H 0.83573 0.83543 0.69497 1.00000
  H4 H 0.33573 0.66457 0.30503 1.00000
  H5 H 0.98991 0.17432 0.29295 1.00000
  H6 H 0.48991 0.32568 0.70705 1.00000
  H7 H 0.01009 0.82568 0.70705 1.00000
  H8 H 0.51009 0.67432 0.29295 1.00000
  H9 H 0.66822 0.17596 0.87531 1.00000
  H10 H 0.16822 0.32404 0.12469 1.00000
  H11 H 0.33178 0.82404 0.12469 1.00000
  H12 H 0.83178 0.67596 0.87531 1.00000
  H13 H 0.49790 0.15464 0.86964 1.00000
  H14 H 0.99790 0.34536 0.13036 1.00000
  H15 H 0.50210 0.84536 0.13036 1.00000
  H16 H 0.00210 0.65464 0.86964 1.00000
  H17 H 0.56094 0.19518 0.96259 1.00000
  H18 H 0.06094 0.30482 0.03741 1.00000
  H19 H 0.43906 0.80482 0.03741 1.00000
  H20 H 0.93906 0.69518 0.96259 1.00000
  H21 H 0.06987 0.05958 0.31270 1.00000
  H22 H 0.56987 0.44042 0.68730 1.00000
  H23 H 0.93013 0.94042 0.68730 1.00000
  H24 H 0.43013 0.55958 0.31270 1.00000
  N1 N 0.07055 0.12807 0.33277 1.00000
  N2 N 0.57055 0.37193 0.66723 1.00000
  N3 N 0.92945 0.87193 0.66723 1.00000
  N4 N 0.42945 0.62807 0.33277 1.00000
  N5 N 0.58145 0.14540 0.91958 1.00000
  N6 N 0.08145 0.35460 0.08042 1.00000
  N7 N 0.41855 0.85460 0.08042 1.00000
  N8 N 0.91855 0.64540 0.91958 1.00000
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