SnPHO5

Alexandria ALEX

Alex-ID: agm005236559 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SnPHO5

Alex-ID

agm005236559

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

247.71

Å³

晶胞参数 a

6.5202

晶胞参数 b

5.5889

晶胞参数 c

8.8262

α 角

110.21

β 角

120.91

γ 角

93.29

组成

元素组成（原子分数）

组成信息

化学式

SnPHO5

2.00 · 12.5%

10.00 · 62.5%

能量与稳定性

凸包上方能量

0.7258

eV/atom

形成能

-1.5265

eV/atom

校正后总能量

-99.3107

原始总能量

-92.2878

电子结构

间接带隙

0.6526

直接带隙

0.6526

费米能级态密度

-0.1100

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD5_312_spg2

分解产物

SnPHO5

计算时间

2023-05-07 05:40:58.260435

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: agm005236559).

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 agm005236559
data_agm005236559
_cell_length_a     6.52023
_cell_length_b     5.58887
_cell_length_c     8.82621
_cell_angle_alpha  110.20870
_cell_angle_beta   120.90785
_cell_angle_gamma  93.29455
_cell_volume       247.70504
_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
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.41867 0.79177 0.88559 1.00000
  P2 P 0.58133 0.20823 0.11441 1.00000
  H1 H 0.30152 0.53125 0.99731 1.00000
  H2 H 0.69848 0.46875 0.00269 1.00000
  O1 O 0.39355 0.10022 0.47104 1.00000
  O2 O 0.74056 0.21594 0.31452 1.00000
  O3 O 0.16954 0.93771 0.30030 1.00000
  O4 O 0.63852 0.67223 0.92718 1.00000
  O5 O 0.75699 0.34344 0.07153 1.00000
  O6 O 0.24301 0.65656 0.92847 1.00000
  O7 O 0.36148 0.32777 0.07282 1.00000
  O8 O 0.83046 0.06229 0.69970 1.00000
  O9 O 0.25944 0.78406 0.68548 1.00000
  O10 O 0.60645 0.89978 0.52896 1.00000

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