SrP2(HO)4

Alexandria ALEX

Alex-ID: agm003229331 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

SrP2(HO)4

Alex-ID

agm003229331

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

291.59

Å³

晶胞参数 a

8.6302

晶胞参数 b

8.6302

晶胞参数 c

6.0055

α 角

87.70

β 角

87.70

γ 角

40.73

组成

元素组成（原子分数）

组成信息

化学式

SrP2(HO)4

8.00 · 36.4%

4.00 · 18.2%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.0455

eV/atom

形成能

-1.8121

eV/atom

校正后总能量

-130.4678

原始总能量

-124.8495

电子结构

间接带隙

5.3609

直接带隙

5.3823

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4_0_spg15

分解产物

SrPHO4 PH3

计算时间

2021-12-10 01:18:20.358419

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: agm003229331).

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 agm003229331
data_agm003229331
_cell_length_a     8.63017
_cell_length_b     8.63017
_cell_length_c     6.00551
_cell_angle_alpha  87.70353
_cell_angle_beta   87.70353
_cell_angle_gamma  40.73074
_cell_volume       291.59233
_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
  H1 H 0.69159 0.93035 0.40190 1.00000
  H2 H 0.06965 0.30841 0.09810 1.00000
  H3 H 0.30841 0.06965 0.59810 1.00000
  H4 H 0.93035 0.69159 0.90190 1.00000
  H5 H 0.43179 0.18913 0.14183 1.00000
  H6 H 0.81087 0.56821 0.35817 1.00000
  H7 H 0.56821 0.81087 0.85817 1.00000
  H8 H 0.18913 0.43179 0.64183 1.00000
  O1 O 0.81840 0.01207 0.10624 1.00000
  O2 O 0.98793 0.18160 0.39376 1.00000
  O3 O 0.18160 0.98793 0.89376 1.00000
  O4 O 0.01207 0.81840 0.60624 1.00000
  O5 O 0.51130 0.31839 0.41330 1.00000
  O6 O 0.68161 0.48870 0.08670 1.00000
  O7 O 0.48870 0.68161 0.58670 1.00000
  O8 O 0.31839 0.51130 0.91330 1.00000
  P1 P 0.61602 0.11549 0.26545 1.00000
  P2 P 0.88451 0.38398 0.23455 1.00000
  P3 P 0.38398 0.88451 0.73455 1.00000
  P4 P 0.11549 0.61602 0.76545 1.00000
  Sr1 Sr 0.25012 0.74988 0.25000 1.00000
  Sr2 Sr 0.74988 0.25012 0.75000 1.00000

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