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Sn2CO3

Alexandria ALEX

Alex-ID: agm002140362 · 空间群: C2/m (#12)

基础信息

化学式
Sn2CO3
Alex-ID
agm002140362
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
199.10
ų
晶胞参数 a
5.7415
Å
晶胞参数 b
6.1446
Å
晶胞参数 c
7.6129
Å
α 角
65.74
°
β 角
65.00
°
γ 角
57.41
°

组成

元素组成(原子分数)
组成信息
化学式
Sn2CO3
C
2.00 · 16.7%
Sn
4.00 · 33.3%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3021
eV/atom
形成能
-1.3005
eV/atom
校正后总能量
-79.8144
eV
原始总能量
-75.6007
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1903
eV
费米能级态密度
1.6569
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_266_spg12

分解产物

Sn3O4 SnO2 C

计算时间

2023-03-24 19:44:54.025641

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: agm002140362).

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 agm002140362
data_agm002140362
_cell_length_a     5.74149
_cell_length_b     6.14463
_cell_length_c     7.61294
_cell_angle_alpha  65.74174
_cell_angle_beta   65.00224
_cell_angle_gamma  57.41219
_cell_volume       199.10480
_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
  C1 C 0.44802 0.20794 0.13481 1.00000
  C2 C 0.55198 0.79206 0.86519 1.00000
  Sn1 Sn 0.91689 0.88202 0.31188 1.00000
  Sn2 Sn 0.08311 0.11798 0.68812 1.00000
  Sn3 Sn 0.22420 0.53636 0.71046 1.00000
  Sn4 Sn 0.77580 0.46364 0.28954 1.00000
  O1 O 0.40719 0.13144 0.32701 1.00000
  O2 O 0.59281 0.86856 0.67299 1.00000
  O3 O 0.70849 0.13289 0.02575 1.00000
  O4 O 0.77120 0.64419 0.94201 1.00000
  O5 O 0.29151 0.86711 0.97425 1.00000
  O6 O 0.22880 0.35581 0.05799 1.00000
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