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Sr2PH

Alexandria ALEX

Alex-ID: agm007394530 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Sr2PH
Alex-ID
agm007394530
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
405.58
ų
晶胞参数 a
4.3208
Å
晶胞参数 b
8.4566
Å
晶胞参数 c
11.0996
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
Sr2PH
Sr
8.00 · 50.0%
P
4.00 · 25.0%
H
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0808
eV/atom
形成能
-0.8378
eV/atom
校正后总能量
-61.5193
eV
原始总能量
-61.5193
eV

电子结构

间接带隙
0.8221
eV
直接带隙
0.9591
eV
费米能级态密度
-0.0329
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_187_spg62

分解产物

Sr2PH

计算时间

2024-05-14 02:23:22.253003

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: agm007394530).

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 agm007394530
data_agm007394530
_cell_length_a     4.32084
_cell_length_b     8.45661
_cell_length_c     11.09963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.57639
_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 0.25000 0.67525 0.52495 1.00000
  Sr2 Sr 0.75000 0.82475 0.02495 1.00000
  Sr3 Sr 0.75000 0.32475 0.47505 1.00000
  Sr4 Sr 0.25000 0.17525 0.97505 1.00000
  Sr5 Sr 0.25000 0.01300 0.28080 1.00000
  Sr6 Sr 0.75000 0.48700 0.78080 1.00000
  Sr7 Sr 0.75000 0.98700 0.71920 1.00000
  Sr8 Sr 0.25000 0.51300 0.21920 1.00000
  P1 P 0.25000 0.24324 0.67697 1.00000
  P2 P 0.75000 0.25676 0.17697 1.00000
  P3 P 0.75000 0.75676 0.32303 1.00000
  P4 P 0.25000 0.74324 0.82303 1.00000
  H1 H 0.25000 0.42900 0.41807 1.00000
  H2 H 0.75000 0.07100 0.91807 1.00000
  H3 H 0.75000 0.57100 0.58193 1.00000
  H4 H 0.25000 0.92900 0.08193 1.00000
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