Sr(PO3)2

Alexandria ALEX

Alex-ID: agm097728839 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr(PO3)2

Alex-ID

agm097728839

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

131.70

Å³

晶胞参数 a

4.1748

晶胞参数 b

4.9922

晶胞参数 c

6.4362

α 角

90.64

β 角

79.11

γ 角

89.16

组成

元素组成（原子分数）

组成信息

化学式

Sr(PO3)2

1.00 · 11.1%

2.00 · 22.2%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.0491

eV/atom

形成能

-2.9463

eV/atom

校正后总能量

-68.7754

原始总能量

-64.5617

电子结构

间接带隙

5.2257

直接带隙

5.2506

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_843_spg71

分解产物

Sr(PO3)2

计算时间

2025-04-07 04:29:11

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: agm097728839).

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 agm097728839
data_agm097728839
_cell_length_a     4.17479
_cell_length_b     4.99219
_cell_length_c     6.43623
_cell_angle_alpha  90.64428
_cell_angle_beta   79.11372
_cell_angle_gamma  89.15508
_cell_volume       131.69788
_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 0.43538 0.87433 0.86372 1.00000
  P1 P 0.74575 0.44955 0.19988 1.00000
  P2 P 0.14504 0.44877 0.52179 1.00000
  O1 O 0.62496 0.23816 0.06884 1.00000
  O2 O 0.44261 0.58851 0.36251 1.00000
  O3 O 0.27555 0.23756 0.64757 1.00000
  O4 O 0.92826 0.67972 0.08801 1.00000
  O5 O 0.95360 0.67956 0.63881 1.00000
  O6 O 0.94884 0.30384 0.35886 1.00000

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