SnP2O9

Alexandria ALEX

Alex-ID: agm005288215 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

SnP2O9

Alex-ID

agm005288215

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

330.88

Å³

晶胞参数 a

5.0994

晶胞参数 b

5.0994

晶胞参数 c

14.7353

α 角

86.66

β 角

86.66

γ 角

59.94

组成

元素组成（原子分数）

组成信息

化学式

SnP2O9

2.00 · 8.3%

4.00 · 16.7%

18.00 · 75.0%

能量与稳定性

凸包上方能量

0.2745

eV/atom

形成能

-1.8343

eV/atom

校正后总能量

-162.9161

原始总能量

-150.2749

电子结构

间接带隙

0.7670

直接带隙

0.7702

费米能级态密度

-0.2356

总磁矩

8.1087

μB

其他信息

原型 ID

AB2C9_86_spg15

分解产物

SnP2O7 O2

计算时间

2023-05-10 03:44:18.731475

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: agm005288215).

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 agm005288215
data_agm005288215
_cell_length_a     5.09941
_cell_length_b     5.09941
_cell_length_c     14.73534
_cell_angle_alpha  86.65633
_cell_angle_beta   86.65633
_cell_angle_gamma  59.93827
_cell_volume       330.88179
_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 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  P1 P 0.65523 0.15181 0.11179 1.00000
  P2 P 0.84819 0.34477 0.38821 1.00000
  P3 P 0.34477 0.84819 0.88821 1.00000
  P4 P 0.15181 0.65523 0.61179 1.00000
  O1 O 0.70477 0.41814 0.08188 1.00000
  O2 O 0.58186 0.29523 0.41812 1.00000
  O3 O 0.29523 0.58186 0.91812 1.00000
  O4 O 0.41814 0.70477 0.58188 1.00000
  O5 O 0.92374 0.84454 0.08324 1.00000
  O6 O 0.15546 0.07626 0.41676 1.00000
  O7 O 0.07626 0.15546 0.91676 1.00000
  O8 O 0.84454 0.92374 0.58324 1.00000
  O9 O 0.35260 0.19754 0.07973 1.00000
  O10 O 0.80246 0.64740 0.42027 1.00000
  O11 O 0.64740 0.80246 0.92027 1.00000
  O12 O 0.19754 0.35260 0.57973 1.00000
  O13 O 0.62757 0.13767 0.22013 1.00000
  O14 O 0.86233 0.37243 0.27987 1.00000
  O15 O 0.37243 0.86233 0.77987 1.00000
  O16 O 0.13767 0.62757 0.72013 1.00000
  O17 O 0.40230 0.59770 0.25000 1.00000
  O18 O 0.59770 0.40230 0.75000 1.00000

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