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SrPH

Alexandria ALEX

Alex-ID: agm078563177 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式
SrPH
Alex-ID
agm078563177
元素数
3
位点数
12
空间群
P2_13 (#198)
晶系
cubic
体积
252.97
ų
晶胞参数 a
6.3244
Å
晶胞参数 b
6.3244
Å
晶胞参数 c
6.3244
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
SrPH
Sr
4.00 · 33.3%
P
4.00 · 33.3%
H
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0187
eV/atom
形成能
-0.7763
eV/atom
校正后总能量
-50.6717
eV
原始总能量
-50.6717
eV

电子结构

间接带隙
0.9568
eV
直接带隙
0.9568
eV
费米能级态密度
-0.0121
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10781_spg14

分解产物

SrPH

计算时间

2025-03-11 07:37:09

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: agm078563177).

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 agm078563177
data_agm078563177
_cell_length_a     6.32443
_cell_length_b     6.32443
_cell_length_c     6.32443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.96762
_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
  Sr1 Sr 0.00267 0.49733 0.50267 1.00000
  Sr2 Sr 0.49733 0.50267 0.00267 1.00000
  Sr3 Sr 0.50267 0.00267 0.49733 1.00000
  Sr4 Sr 0.99733 0.99733 0.99733 1.00000
  P1 P 0.00224 0.50224 0.99776 1.00000
  P2 P 0.49776 0.49776 0.49776 1.00000
  P3 P 0.50224 0.99776 0.00224 1.00000
  P4 P 0.99776 0.00224 0.50224 1.00000
  H1 H 0.36998 0.13002 0.86998 1.00000
  H2 H 0.13002 0.86998 0.36998 1.00000
  H3 H 0.86998 0.36998 0.13002 1.00000
  H4 H 0.63002 0.63002 0.63002 1.00000
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