SnPHO5

Alexandria ALEX

Alex-ID: agm005241108 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SnPHO5

Alex-ID

agm005241108

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

219.27

Å³

晶胞参数 a

4.5669

晶胞参数 b

7.6354

晶胞参数 c

7.8751

α 角

124.23

β 角

104.30

γ 角

78.23

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

0.7004

eV/atom

形成能

-1.5519

eV/atom

校正后总能量

-99.7170

原始总能量

-92.6941

电子结构

间接带隙

0.9165

直接带隙

1.1026

费米能级态密度

-0.0350

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD5_313_spg2

分解产物

SnPHO5

计算时间

2023-05-07 07:33:05.477278

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: agm005241108).

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 agm005241108
data_agm005241108
_cell_length_a     4.56686
_cell_length_b     7.63538
_cell_length_c     7.87506
_cell_angle_alpha  124.23297
_cell_angle_beta   104.29997
_cell_angle_gamma  78.23316
_cell_volume       219.26920
_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 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.21292 0.20950 0.44866 1.00000
  P2 P 0.78708 0.79050 0.55134 1.00000
  H1 H 0.63306 0.84907 0.29837 1.00000
  H2 H 0.36694 0.15093 0.70163 1.00000
  O1 O 0.18019 0.20894 0.64166 1.00000
  O2 O 0.88339 0.25203 0.34561 1.00000
  O3 O 0.67889 0.01220 0.73237 1.00000
  O4 O 0.70286 0.80015 0.96012 1.00000
  O5 O 0.74236 0.58250 0.80159 1.00000
  O6 O 0.25764 0.41750 0.19841 1.00000
  O7 O 0.29714 0.19985 0.03988 1.00000
  O8 O 0.32111 0.98780 0.26763 1.00000
  O9 O 0.11661 0.74797 0.65439 1.00000
  O10 O 0.81981 0.79106 0.35834 1.00000

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