导航

HEAS Data Platform · 材料科学计算数据库

Sn2H5C2

Alexandria ALEX

Alex-ID: agm007369280 · 空间群: C2/m (#12)

基础信息

化学式
Sn2H5C2
Alex-ID
agm007369280
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
144.73
ų
晶胞参数 a
3.2098
Å
晶胞参数 b
3.2100
Å
晶胞参数 c
14.0719
Å
α 角
92.67
°
β 角
92.17
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Sn2H5C2
Sn
2.00 · 22.2%
H
5.00 · 55.6%
C
2.00 · 22.2%

能量与稳定性

凸包上方能量
1.0291
eV/atom
形成能
0.7682
eV/atom
校正后总能量
-35.7383
eV
原始总能量
-35.7383
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
1.7706
总磁矩
1.0585
μB

其他信息

原型 ID

A2B2C5_1503_spg12

分解产物

H4C Sn C

计算时间

2024-10-21 21:14:57.715805

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: agm007369280).

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 agm007369280
data_agm007369280
_cell_length_a     3.20982
_cell_length_b     3.21002
_cell_length_c     14.07185
_cell_angle_alpha  92.67444
_cell_angle_beta   92.17097
_cell_angle_gamma  90.00552
_cell_volume       144.72870
_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
  Sn1 Sn 0.02383 0.02877 0.14001 1.00000
  Sn2 Sn 0.97617 0.97123 0.85999 1.00000
  H1 H 0.29586 0.29987 0.39426 1.00000
  H2 H 0.70414 0.70013 0.60574 1.00000
  H3 H 0.15712 0.16315 0.42129 1.00000
  H4 H 0.84288 0.83685 0.57871 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.47332 0.46762 0.84301 1.00000
  C2 C 0.52668 0.53238 0.15699 1.00000
获取直接链接