SrSn(PO4)2

Alexandria ALEX

Alex-ID: agm003232152 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

SrSn(PO4)2

Alex-ID

agm003232152

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

333.58

Å³

晶胞参数 a

8.9341

晶胞参数 b

8.9341

晶胞参数 c

8.2690

α 角

64.73

β 角

64.73

γ 角

34.40

组成

元素组成（原子分数）

组成信息

化学式

SrSn(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8252

eV/atom

校正后总能量

-180.1600

原始总能量

-168.9233

电子结构

间接带隙

3.5953

直接带隙

3.7342

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_92_spg15

分解产物

SrSn(PO4)2

计算时间

2021-12-20 15:57:56.369363

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: agm003232152).

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 agm003232152
data_agm003232152
_cell_length_a     8.93414
_cell_length_b     8.93414
_cell_length_c     8.26901
_cell_angle_alpha  64.72733
_cell_angle_beta   64.72733
_cell_angle_gamma  34.40030
_cell_volume       333.58215
_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 0.17499 0.82501 0.25000 1.00000
  Sr2 Sr 0.82501 0.17499 0.75000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  P1 P 0.87913 0.40363 0.24580 1.00000
  P2 P 0.59637 0.12087 0.25420 1.00000
  P3 P 0.12087 0.59637 0.75420 1.00000
  P4 P 0.40363 0.87913 0.74580 1.00000
  O1 O 0.94906 0.49052 0.29012 1.00000
  O2 O 0.50948 0.05094 0.20988 1.00000
  O3 O 0.05094 0.50948 0.70988 1.00000
  O4 O 0.49052 0.94906 0.79012 1.00000
  O5 O 0.83126 0.27124 0.40183 1.00000
  O6 O 0.72876 0.16874 0.09817 1.00000
  O7 O 0.16874 0.72876 0.59817 1.00000
  O8 O 0.27124 0.83126 0.90183 1.00000
  O9 O 0.62042 0.66211 0.15043 1.00000
  O10 O 0.33789 0.37958 0.34957 1.00000
  O11 O 0.37958 0.33789 0.84957 1.00000
  O12 O 0.66211 0.62042 0.65043 1.00000
  O13 O 0.11606 0.20044 0.10537 1.00000
  O14 O 0.79956 0.88394 0.39463 1.00000
  O15 O 0.88394 0.79956 0.89463 1.00000
  O16 O 0.20044 0.11606 0.60537 1.00000

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