MgSn8(P2O9)2

Alexandria ALEX

Alex-ID: agm005229162 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MgSn8(P2O9)2

Alex-ID

agm005229162

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

533.64

Å³

晶胞参数 a

10.0924

晶胞参数 b

8.3006

晶胞参数 c

8.3305

α 角

54.27

β 角

73.95

γ 角

89.61

组成

元素组成（原子分数）

组成信息

化学式

MgSn8(P2O9)2

1.00 · 3.2%

8.00 · 25.8%

4.00 · 12.9%

18.00 · 58.1%

能量与稳定性

凸包上方能量

0.1132

eV/atom

形成能

-2.1383

eV/atom

校正后总能量

-210.7926

原始总能量

-198.1513

电子结构

间接带隙

1.3617

直接带隙

1.4327

费米能级态密度

-0.0009

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8D18_2_spg2

分解产物

Sn5(PO5)2 Sn3(PO4)2 Mg3(PO4)2 Sn

计算时间

2024-10-07 01:17:49

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: agm005229162).

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

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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 agm005229162
data_agm005229162
_cell_length_a     10.09241
_cell_length_b     8.30060
_cell_length_c     8.33046
_cell_angle_alpha  54.27003
_cell_angle_beta   73.95246
_cell_angle_gamma  89.60964
_cell_volume       533.63941
_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 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.10216 0.26739 0.15643 1.00000
  Sn2 Sn 0.09361 0.25619 0.72861 1.00000
  Sn3 Sn 0.43216 0.49796 0.68930 1.00000
  Sn4 Sn 0.42909 0.04261 0.80094 1.00000
  Sn5 Sn 0.57091 0.95739 0.19906 1.00000
  Sn6 Sn 0.56784 0.50204 0.31070 1.00000
  Sn7 Sn 0.90639 0.74381 0.27139 1.00000
  Sn8 Sn 0.89784 0.73261 0.84357 1.00000
  P1 P 0.32413 0.01757 0.44269 1.00000
  P2 P 0.20345 0.58441 0.21710 1.00000
  P3 P 0.79655 0.41559 0.78290 1.00000
  P4 P 0.67587 0.98243 0.55731 1.00000
  O1 O 0.04200 0.53038 0.26964 1.00000
  O2 O 0.35577 0.80522 0.52160 1.00000
  O3 O 0.18459 0.04143 0.39564 1.00000
  O4 O 0.23690 0.49588 0.42168 1.00000
  O5 O 0.25517 0.81527 0.06614 1.00000
  O6 O 0.31919 0.06477 0.59884 1.00000
  O7 O 0.45193 0.17100 0.22733 1.00000
  O8 O 0.27633 0.48617 0.10935 1.00000
  O9 O 0.22125 0.32416 0.85529 1.00000
  O10 O 0.77875 0.67584 0.14471 1.00000
  O11 O 0.72367 0.51383 0.89065 1.00000
  O12 O 0.54807 0.82900 0.77267 1.00000
  O13 O 0.68081 0.93523 0.40116 1.00000
  O14 O 0.74483 0.18473 0.93386 1.00000
  O15 O 0.76310 0.50412 0.57832 1.00000
  O16 O 0.81541 0.95857 0.60436 1.00000
  O17 O 0.64423 0.19478 0.47840 1.00000
  O18 O 0.95800 0.46962 0.73036 1.00000

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