LiSnPHO5

Alexandria ALEX

Alex-ID: agm005282941 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiSnPHO5

Alex-ID

agm005282941

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

228.05

Å³

晶胞参数 a

6.3018

晶胞参数 b

4.7531

晶胞参数 c

10.6671

α 角

130.83

β 角

106.75

γ 角

71.75

组成

元素组成（原子分数）

组成信息

化学式

LiSnPHO5

2.00 · 11.1%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.4891

eV/atom

形成能

-1.8185

eV/atom

校正后总能量

-111.4476

原始总能量

-104.4247

电子结构

间接带隙

0.0000

直接带隙

0.0346

费米能级态密度

2.6212

总磁矩

1.7187

μB

其他信息

原型 ID

ABCDE5_52_spg2

分解产物

SnPHO5 SnO2 Sn3(PO4)2 Li3PO4 H2O

计算时间

2023-05-07 18:20:46.155249

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: agm005282941).

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 agm005282941
data_agm005282941
_cell_length_a     6.30183
_cell_length_b     4.75310
_cell_length_c     10.66712
_cell_angle_alpha  130.82857
_cell_angle_beta   106.75049
_cell_angle_gamma  71.74967
_cell_volume       228.05175
_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 0.59667 0.12783 0.66343 1.00000
  Li2 Li 0.40333 0.87217 0.33657 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.74945 0.24890 0.34140 1.00000
  P2 P 0.25055 0.75110 0.65860 1.00000
  H1 H 0.29253 0.39927 0.29089 1.00000
  H2 H 0.70747 0.60073 0.70911 1.00000
  O1 O 0.83597 0.44252 0.73125 1.00000
  O2 O 0.52000 0.16312 0.31623 1.00000
  O3 O 0.27721 0.31260 0.56398 1.00000
  O4 O 0.58988 0.46287 0.97312 1.00000
  O5 O 0.85823 0.02266 0.18072 1.00000
  O6 O 0.14177 0.97734 0.81928 1.00000
  O7 O 0.41012 0.53713 0.02688 1.00000
  O8 O 0.72279 0.68740 0.43602 1.00000
  O9 O 0.48000 0.83688 0.68377 1.00000
  O10 O 0.16403 0.55748 0.26875 1.00000

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