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Sn(CO2)2

Alexandria ALEX

Alex-ID: agm003214596 · 空间群: C2/c (#15)

基础信息

化学式
Sn(CO2)2
Alex-ID
agm003214596
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
223.90
ų
晶胞参数 a
6.0452
Å
晶胞参数 b
6.0452
Å
晶胞参数 c
8.5509
Å
α 角
60.66
°
β 角
60.66
°
γ 角
60.44
°

组成

元素组成(原子分数)
组成信息
化学式
Sn(CO2)2
Sn
2.00 · 14.3%
C
4.00 · 28.6%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0805
eV/atom
形成能
-1.5825
eV/atom
校正后总能量
-106.7213
eV
原始总能量
-101.1029
eV

电子结构

间接带隙
2.5950
eV
直接带隙
2.5950
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_543_spg15

分解产物

SnO2 CO2 C

计算时间

2021-12-04 23:19:14.314203

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: agm003214596).

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 agm003214596
data_agm003214596
_cell_length_a     6.04516
_cell_length_b     6.04516
_cell_length_c     8.55095
_cell_angle_alpha  60.66475
_cell_angle_beta   60.66475
_cell_angle_gamma  60.43795
_cell_volume       223.89823
_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 0.91848 0.08152 0.25000 1.00000
  Sn2 Sn 0.08152 0.91848 0.75000 1.00000
  C1 C 0.91236 0.48772 0.46403 1.00000
  C2 C 0.51228 0.08764 0.03597 1.00000
  C3 C 0.08764 0.51228 0.53597 1.00000
  C4 C 0.48772 0.91236 0.96403 1.00000
  O1 O 0.11971 0.74004 0.46630 1.00000
  O2 O 0.25996 0.88029 0.03370 1.00000
  O3 O 0.88029 0.25996 0.53370 1.00000
  O4 O 0.74004 0.11971 0.96630 1.00000
  O5 O 0.81311 0.69119 0.34267 1.00000
  O6 O 0.30881 0.18689 0.15733 1.00000
  O7 O 0.18689 0.30881 0.65733 1.00000
  O8 O 0.69119 0.81311 0.84267 1.00000
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