SnH6C4(SN)2

Alexandria ALEX

Alex-ID: agm005256763 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

SnH6C4(SN)2

Alex-ID

agm005256763

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

490.29

Å³

晶胞参数 a

5.7466

晶胞参数 b

8.6683

晶胞参数 c

9.8427

α 角

90.00

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

SnH6C4(SN)2

2.00 · 6.7%

12.00 · 40.0%

8.00 · 26.7%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.2644

eV/atom

形成能

-0.1952

eV/atom

校正后总能量

-174.8496

原始总能量

-172.1958

电子结构

间接带隙

3.9035

直接带隙

3.9294

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E6_15_spg59

分解产物

H8SN2 SnS Sn(SN)2 C

计算时间

2023-05-14 03:36:17.452646

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: agm005256763).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005256763
data_agm005256763
_cell_length_a     5.74655
_cell_length_b     8.66829
_cell_length_c     9.84265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.28986
_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 0.54689 0.00000 0.00000 1.00000
  Sn2 Sn 0.45311 0.50000 0.50000 1.00000
  H1 H 0.83496 0.24732 0.00000 1.00000
  H2 H 0.83496 0.75268 0.00000 1.00000
  H3 H 0.16504 0.25268 0.50000 1.00000
  H4 H 0.16504 0.74732 0.50000 1.00000
  H5 H 0.57144 0.28901 0.90814 1.00000
  H6 H 0.57144 0.28901 0.09186 1.00000
  H7 H 0.57144 0.71099 0.90814 1.00000
  H8 H 0.57144 0.71099 0.09186 1.00000
  H9 H 0.42856 0.21099 0.59186 1.00000
  H10 H 0.42856 0.21099 0.40814 1.00000
  H11 H 0.42856 0.78901 0.59186 1.00000
  H12 H 0.42856 0.78901 0.40814 1.00000
  C1 C 0.09222 0.00000 0.79668 1.00000
  C2 C 0.09222 0.00000 0.20332 1.00000
  C3 C 0.90778 0.50000 0.70332 1.00000
  C4 C 0.90778 0.50000 0.29668 1.00000
  C5 C 0.64521 0.23713 0.00000 1.00000
  C6 C 0.64521 0.76287 0.00000 1.00000
  C7 C 0.35479 0.26287 0.50000 1.00000
  C8 C 0.35479 0.73713 0.50000 1.00000
  S1 S 0.84047 0.00000 0.72598 1.00000
  S2 S 0.84047 0.00000 0.27402 1.00000
  S3 S 0.15953 0.50000 0.77402 1.00000
  S4 S 0.15953 0.50000 0.22598 1.00000
  N1 N 0.28099 0.00000 0.84669 1.00000
  N2 N 0.28099 0.00000 0.15331 1.00000
  N3 N 0.71901 0.50000 0.65331 1.00000
  N4 N 0.71901 0.50000 0.34669 1.00000

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