LiSnP2O7

Alexandria ALEX

Alex-ID: agm005222227 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiSnP2O7

Alex-ID

agm005222227

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

294.58

Å³

晶胞参数 a

6.7368

晶胞参数 b

6.6763

晶胞参数 c

7.1233

α 角

68.34

β 角

83.69

γ 角

82.57

组成

元素组成（原子分数）

组成信息

化学式

LiSnP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0861

eV/atom

形成能

-2.4683

eV/atom

校正后总能量

-157.1898

原始总能量

-147.3578

电子结构

间接带隙

0.0000

直接带隙

0.2169

费米能级态密度

3.0765

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D7_8_spg2

分解产物

Li4P2O7 Sn2P2O7 SnP2O7

计算时间

2023-05-09 02:52:00.071332

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: agm005222227).

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 agm005222227
data_agm005222227
_cell_length_a     6.73684
_cell_length_b     6.67627
_cell_length_c     7.12328
_cell_angle_alpha  68.33555
_cell_angle_beta   83.68760
_cell_angle_gamma  82.57018
_cell_volume       294.57891
_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
  Li1 Li 0.98794 0.31263 0.16564 1.00000
  Li2 Li 0.01206 0.68737 0.83436 1.00000
  Sn1 Sn 0.66494 0.10618 0.75814 1.00000
  Sn2 Sn 0.33506 0.89382 0.24186 1.00000
  P1 P 0.85186 0.78387 0.22616 1.00000
  P2 P 0.62292 0.65747 0.63700 1.00000
  P3 P 0.37708 0.34253 0.36300 1.00000
  P4 P 0.14814 0.21613 0.77384 1.00000
  O1 O 0.00520 0.06996 0.74143 1.00000
  O2 O 0.94674 0.62956 0.12480 1.00000
  O3 O 0.76378 0.63031 0.44499 1.00000
  O4 O 0.73957 0.78345 0.72402 1.00000
  O5 O 0.66592 0.93491 0.11523 1.00000
  O6 O 0.60359 0.42606 0.78379 1.00000
  O7 O 0.58001 0.22437 0.44084 1.00000
  O8 O 0.41999 0.77563 0.55916 1.00000
  O9 O 0.39641 0.57394 0.21621 1.00000
  O10 O 0.33408 0.06509 0.88477 1.00000
  O11 O 0.26043 0.21655 0.27598 1.00000
  O12 O 0.23622 0.36969 0.55501 1.00000
  O13 O 0.05326 0.37044 0.87520 1.00000
  O14 O 0.99480 0.93004 0.25857 1.00000

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