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Si2P

Alexandria ALEX

Alex-ID: agm005458914 · 空间群: Pnnm (#58)

基础信息

化学式
Si2P
Alex-ID
agm005458914
元素数
2
位点数
6
空间群
Pnnm (#58)
晶系
orthorhombic
体积
99.53
ų
晶胞参数 a
3.2620
Å
晶胞参数 b
4.9999
Å
晶胞参数 c
6.1023
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Si2P
Si
4.00 · 66.7%
P
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.4340
eV/atom
形成能
0.3315
eV/atom
校正后总能量
-30.5228
eV
原始总能量
-30.5228
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.2994
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_23_spg58

分解产物

SiP Si

计算时间

2023-03-21 22:30:54.721163

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: agm005458914).

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 agm005458914
data_agm005458914
_cell_length_a     3.26203
_cell_length_b     4.99985
_cell_length_c     6.10233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       99.52687
_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
  Si1 Si 0.00000 0.18045 0.62905 1.00000
  Si2 Si 0.00000 0.81955 0.37095 1.00000
  Si3 Si 0.50000 0.68045 0.87095 1.00000
  Si4 Si 0.50000 0.31955 0.12905 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
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