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In4(SnO4)3

Alexandria ALEX

Alex-ID: agm005226743 · 空间群: P1 (#1)

基础信息

化学式
In4(SnO4)3
Alex-ID
agm005226743
元素数
3
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
240.94
ų
晶胞参数 a
6.2728
Å
晶胞参数 b
6.3317
Å
晶胞参数 c
6.3600
Å
α 角
99.41
°
β 角
99.55
°
γ 角
99.47
°

组成

元素组成(原子分数)
组成信息
化学式
In4(SnO4)3
In
4.00 · 21.1%
Sn
3.00 · 15.8%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0394
eV/atom
形成能
-2.0087
eV/atom
校正后总能量
-120.7503
eV
原始总能量
-112.3229
eV

电子结构

间接带隙
0.8903
eV
直接带隙
0.9075
eV
费米能级态密度
-0.1677
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C12_24_spg1

分解产物

In2O3 SnO2

计算时间

2023-05-07 23:11:05.620077

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: agm005226743).

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 agm005226743
data_agm005226743
_cell_length_a     6.27284
_cell_length_b     6.33172
_cell_length_c     6.35999
_cell_angle_alpha  99.40956
_cell_angle_beta   99.55028
_cell_angle_gamma  99.47076
_cell_volume       240.93588
_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
  In1 In 0.69655 0.86561 0.39342 1.00000
  In2 In 0.13775 0.60286 0.31741 1.00000
  In3 In 0.60426 0.31411 0.13893 1.00000
  In4 In 0.30947 0.12900 0.60441 1.00000
  Sn1 Sn 0.00112 0.00406 0.00099 1.00000
  Sn2 Sn 0.85949 0.39648 0.68345 1.00000
  Sn3 Sn 0.39556 0.68820 0.86188 1.00000
  O1 O 0.58816 0.42988 0.82028 1.00000
  O2 O 0.41681 0.81117 0.58494 1.00000
  O3 O 0.81951 0.57712 0.43050 1.00000
  O4 O 0.41523 0.58801 0.16336 1.00000
  O5 O 0.58883 0.17947 0.42604 1.00000
  O6 O 0.17761 0.41865 0.59902 1.00000
  O7 O 0.05606 0.68668 0.88983 1.00000
  O8 O 0.68185 0.90021 0.04479 1.00000
  O9 O 0.90791 0.07243 0.69205 1.00000
  O10 O 0.94363 0.31695 0.09274 1.00000
  O11 O 0.31944 0.08102 0.94409 1.00000
  O12 O 0.08075 0.93809 0.31189 1.00000
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