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Sn2P2O7

Alexandria ALEX

Alex-ID: agm005260099 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Sn2P2O7
Alex-ID
agm005260099
元素数
3
位点数
22
空间群
C2/c (#15)
晶系
monoclinic
体积
352.81
ų
晶胞参数 a
5.6206
Å
晶胞参数 b
5.6206
Å
晶胞参数 c
11.5047
Å
α 角
85.64
°
β 角
85.64
°
γ 角
102.06
°

组成

元素组成（原子分数）
组成信息
化学式
Sn2P2O7
Sn
4.00 · 18.2%
P
4.00 · 18.2%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0453
eV/atom
形成能
-2.3288
eV/atom
校正后总能量
-158.2991
eV
原始总能量
-148.4671
eV

电子结构

间接带隙
2.8819
eV
直接带隙
3.1550
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_1094_spg15

分解产物

Sn2P2O7

计算时间

2023-05-09 07:44:06.386615

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: agm005260099).

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 agm005260099
data_agm005260099
_cell_length_a     5.62057
_cell_length_b     5.62057
_cell_length_c     11.50474
_cell_angle_alpha  85.63726
_cell_angle_beta   85.63726
_cell_angle_gamma  102.06321
_cell_volume       352.80876
_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 0.27308 0.66829 0.05154 1.00000
  Sn2 Sn 0.33171 0.72692 0.44846 1.00000
  Sn3 Sn 0.66829 0.27308 0.55154 1.00000
  Sn4 Sn 0.72692 0.33171 0.94846 1.00000
  P1 P 0.14559 0.23467 0.28849 1.00000
  P2 P 0.23467 0.14559 0.78849 1.00000
  P3 P 0.76533 0.85441 0.21151 1.00000
  P4 P 0.85441 0.76533 0.71151 1.00000
  O1 O 0.24493 0.01960 0.33826 1.00000
  O2 O 0.10322 0.40851 0.38213 1.00000
  O3 O 0.29772 0.36744 0.17752 1.00000
  O4 O 0.01960 0.24493 0.83826 1.00000
  O5 O 0.87346 0.12654 0.25000 1.00000
  O6 O 0.40851 0.10322 0.88213 1.00000
  O7 O 0.36744 0.29772 0.67752 1.00000
  O8 O 0.63256 0.70228 0.32248 1.00000
  O9 O 0.59149 0.89678 0.11787 1.00000
  O10 O 0.12654 0.87346 0.75000 1.00000
  O11 O 0.98040 0.75507 0.16174 1.00000
  O12 O 0.70228 0.63256 0.82248 1.00000
  O13 O 0.89678 0.59149 0.61787 1.00000
  O14 O 0.75507 0.98040 0.66174 1.00000
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