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Sn2PH5

Alexandria ALEX

Alex-ID: agm011714799 · 空间群: Pm (#6)

基础信息

化学式
Sn2PH5
Alex-ID
agm011714799
元素数
3
位点数
8
空间群
Pm (#6)
晶系
monoclinic
体积
146.08
ų
晶胞参数 a
4.7683
Å
晶胞参数 b
4.9010
Å
晶胞参数 c
6.2936
Å
α 角
96.68
°
β 角
90.10
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Sn2PH5
Sn
2.00 · 25.0%
P
1.00 · 12.5%
H
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.1850
eV/atom
形成能
0.1006
eV/atom
校正后总能量
-28.8095
eV
原始总能量
-28.8095
eV

电子结构

间接带隙
0.4428
eV
直接带隙
0.4428
eV
费米能级态密度
0.0204
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_689_spg1

分解产物

PH4 Sn SnH2

计算时间

2024-08-07 21:27:49.528056

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: agm011714799).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm011714799
data_agm011714799
_cell_length_a     4.76825
_cell_length_b     4.90101
_cell_length_c     6.29361
_cell_angle_alpha  96.68486
_cell_angle_beta   90.10044
_cell_angle_gamma  90.01056
_cell_volume       146.07688
_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 0.02749 0.09993 0.46892 1.00000
  Sn2 Sn 0.52725 0.76792 0.37141 1.00000
  P1 P 0.52788 0.58579 0.95908 1.00000
  H1 H 0.75600 0.43486 0.85409 1.00000
  H2 H 0.52769 0.43111 0.44607 1.00000
  H3 H 0.52997 0.81722 0.84249 1.00000
  H4 H 0.02695 0.20373 0.20624 1.00000
  H5 H 0.29973 0.43648 0.85170 1.00000
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