LiSn(PO3)4

Alexandria ALEX

Alex-ID: agm003243795 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

LiSn(PO3)4

Alex-ID

agm003243795

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

481.95

Å³

晶胞参数 a

7.4568

晶胞参数 b

7.4562

晶胞参数 c

10.2631

α 角

82.63

β 角

69.55

γ 角

110.04

组成

元素组成（原子分数）

组成信息

化学式

LiSn(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0322

eV/atom

形成能

-2.5158

eV/atom

校正后总能量

-264.6782

原始总能量

-247.8232

电子结构

间接带隙

1.6748

直接带隙

1.7481

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D12_2_spg15

分解产物

LiPO3 SnP4O11 SnP2O7

计算时间

2021-12-17 15:54:26.289822

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: agm003243795).

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 agm003243795
data_agm003243795
_cell_length_a     7.45683
_cell_length_b     7.45622
_cell_length_c     10.26308
_cell_angle_alpha  82.63405
_cell_angle_beta   69.55304
_cell_angle_gamma  110.04483
_cell_volume       481.94701
_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 0.01073 0.51377 0.97587 1.00000
  Li2 Li 0.99079 0.98666 0.52328 1.00000
  Sn1 Sn 0.20257 0.95208 0.74966 1.00000
  Sn2 Sn 0.79865 0.04818 0.24967 1.00000
  P1 P 0.00200 0.70039 0.28579 1.00000
  P2 P 0.26314 0.73923 0.44923 1.00000
  P3 P 0.68939 0.71232 0.05002 1.00000
  P4 P 0.50121 0.68598 0.83678 1.00000
  P5 P 0.48696 0.28766 0.21355 1.00000
  P6 P 0.29733 0.24929 0.99347 1.00000
  P7 P 0.74357 0.29068 0.50589 1.00000
  P8 P 0.02355 0.33781 0.66253 1.00000
  O1 O 0.02175 0.64333 0.15172 1.00000
  O2 O 0.12372 0.80542 0.55589 1.00000
  O3 O 0.21991 0.74846 0.30492 1.00000
  O4 O 0.50099 0.84605 0.39848 1.00000
  O5 O 0.30532 0.71175 0.85081 1.00000
  O6 O 0.20594 0.51002 0.51125 1.00000
  O7 O 0.09449 0.26379 0.09437 1.00000
  O8 O 0.74556 0.89940 0.10077 1.00000
  O9 O 0.52226 0.71727 0.98799 1.00000
  O10 O 0.70030 0.79569 0.70529 1.00000
  O11 O 0.55424 0.52475 0.19433 1.00000
  O12 O 0.06339 0.15596 0.64856 1.00000
  O13 O 0.94091 0.87540 0.31337 1.00000
  O14 O 0.43604 0.44586 0.86284 1.00000
  O15 O 0.29584 0.17346 0.34766 1.00000
  O16 O 0.45202 0.25910 0.07069 1.00000
  O17 O 0.26485 0.07189 0.93860 1.00000
  O18 O 0.86214 0.67944 0.94336 1.00000
  O19 O 0.83068 0.52264 0.42874 1.00000
  O20 O 0.68948 0.25407 0.18598 1.00000
  O21 O 0.51132 0.20337 0.56074 1.00000
  O22 O 0.80946 0.29857 0.63654 1.00000
  O23 O 0.85896 0.18877 0.40494 1.00000
  O24 O 0.00184 0.40554 0.79397 1.00000

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