MgSnP2O7

Alexandria ALEX

Alex-ID: agm005284486 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MgSnP2O7

Alex-ID

agm005284486

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

340.03

Å³

晶胞参数 a

7.7978

晶胞参数 b

8.6214

晶胞参数 c

6.9234

α 角

61.23

β 角

62.00

γ 角

61.21

组成

元素组成（原子分数）

组成信息

化学式

MgSnP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0278

eV/atom

形成能

-2.6538

eV/atom

校正后总能量

-160.6333

原始总能量

-150.8013

电子结构

间接带隙

3.8191

直接带隙

3.9989

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D7_357_spg2

分解产物

Sn2P2O7 Mg2P2O7

计算时间

2024-10-09 20:25:13

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: agm005284486).

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 agm005284486
data_agm005284486
_cell_length_a     7.79784
_cell_length_b     8.62136
_cell_length_c     6.92335
_cell_angle_alpha  61.23383
_cell_angle_beta   62.00490
_cell_angle_gamma  61.20865
_cell_volume       340.03066
_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
  Mg1 Mg 0.74332 0.22391 0.91256 1.00000
  Mg2 Mg 0.25668 0.77609 0.08744 1.00000
  Sn1 Sn 0.00622 0.30994 0.29232 1.00000
  Sn2 Sn 0.99378 0.69006 0.70768 1.00000
  P1 P 0.80277 0.80238 0.18176 1.00000
  P2 P 0.19723 0.19762 0.81824 1.00000
  P3 P 0.42129 0.35090 0.32965 1.00000
  P4 P 0.57871 0.64910 0.67035 1.00000
  O1 O 0.39896 0.20976 0.59638 1.00000
  O2 O 0.60104 0.79024 0.40362 1.00000
  O3 O 0.96196 0.80147 0.25137 1.00000
  O4 O 0.03804 0.19853 0.74863 1.00000
  O5 O 0.65112 0.45183 0.66325 1.00000
  O6 O 0.34888 0.54817 0.33675 1.00000
  O7 O 0.35211 0.72225 0.80105 1.00000
  O8 O 0.64789 0.27775 0.19895 1.00000
  O9 O 0.26432 0.02377 0.01339 1.00000
  O10 O 0.73568 0.97623 0.98661 1.00000
  O11 O 0.11728 0.37452 0.88900 1.00000
  O12 O 0.88272 0.62548 0.11100 1.00000
  O13 O 0.71225 0.66612 0.76317 1.00000
  O14 O 0.28775 0.33388 0.23683 1.00000

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