Sn2P3O10

Alexandria ALEX

Alex-ID: agm005267635 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Sn2P3O10

Alex-ID

agm005267635

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

544.10

Å³

晶胞参数 a

7.7145

晶胞参数 b

7.7145

晶胞参数 c

10.7513

α 角

67.52

β 角

67.52

γ 角

86.04

组成

元素组成（原子分数）

组成信息

化学式

Sn2P3O10

4.00 · 13.3%

6.00 · 20.0%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.1414

eV/atom

形成能

-2.3073

eV/atom

校正后总能量

-216.8534

原始总能量

-202.8075

电子结构

间接带隙

0.0751

直接带隙

0.0751

费米能级态密度

7.9427

总磁矩

-0.0027

μB

其他信息

原型 ID

A2B3C10_40_spg15

分解产物

SnP2O7 Sn(PO3)2 Sn2P2O7

计算时间

2023-05-14 09:04:09.570670

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: agm005267635).

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 agm005267635
data_agm005267635
_cell_length_a     7.71453
_cell_length_b     7.71453
_cell_length_c     10.75134
_cell_angle_alpha  67.52275
_cell_angle_beta   67.52275
_cell_angle_gamma  86.04006
_cell_volume       544.09738
_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 0.63586 0.68742 0.90074 1.00000
  Sn2 Sn 0.68742 0.63586 0.40074 1.00000
  Sn3 Sn 0.31258 0.36414 0.59926 1.00000
  Sn4 Sn 0.36414 0.31258 0.09926 1.00000
  P1 P 0.38401 0.94646 0.83123 1.00000
  P2 P 0.05883 0.94117 0.75000 1.00000
  P3 P 0.05354 0.61599 0.66877 1.00000
  P4 P 0.94646 0.38401 0.33123 1.00000
  P5 P 0.94117 0.05883 0.25000 1.00000
  P6 P 0.61599 0.05354 0.16877 1.00000
  O1 O 0.85182 0.89088 0.84874 1.00000
  O2 O 0.17491 0.87379 0.85218 1.00000
  O3 O 0.53221 0.85338 0.73540 1.00000
  O4 O 0.89088 0.85182 0.34874 1.00000
  O5 O 0.60241 0.83861 0.23517 1.00000
  O6 O 0.12621 0.82509 0.64782 1.00000
  O7 O 0.83861 0.60241 0.73517 1.00000
  O8 O 0.39490 0.85849 0.98126 1.00000
  O9 O 0.14151 0.60510 0.51874 1.00000
  O10 O 0.85338 0.53221 0.23540 1.00000
  O11 O 0.14662 0.46779 0.76460 1.00000
  O12 O 0.85849 0.39490 0.48126 1.00000
  O13 O 0.60510 0.14151 0.01874 1.00000
  O14 O 0.16139 0.39759 0.26483 1.00000
  O15 O 0.87379 0.17491 0.35218 1.00000
  O16 O 0.39759 0.16139 0.76483 1.00000
  O17 O 0.10912 0.14818 0.65126 1.00000
  O18 O 0.46779 0.14662 0.26460 1.00000
  O19 O 0.82509 0.12621 0.14782 1.00000
  O20 O 0.14818 0.10912 0.15126 1.00000

获取直接链接