Na2Sr(P2O9)2

Alexandria ALEX

Alex-ID: agm005241940 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

Na2Sr(P2O9)2

Alex-ID

agm005241940

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

373.61

Å³

晶胞参数 a

8.9287

晶胞参数 b

8.9287

晶胞参数 c

8.9287

α 角

136.20

β 角

129.42

γ 角

69.09

组成

元素组成（原子分数）

组成信息

化学式

Na2Sr(P2O9)2

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

18.00 · 72.0%

能量与稳定性

凸包上方能量

0.4677

eV/atom

形成能

-1.7584

eV/atom

校正后总能量

-159.1758

原始总能量

-146.5346

电子结构

间接带隙

0.4091

直接带隙

0.4271

费米能级态密度

0.4771

总磁矩

6.0750

μB

其他信息

原型 ID

AB2C4D18_1_spg44

分解产物

NaPO4 SrP4O11 Sr(PO3)2 SrO12

计算时间

2023-05-10 12:17:12.105173

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: agm005241940).

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 agm005241940
data_agm005241940
_cell_length_a     8.92871
_cell_length_b     8.92871
_cell_length_c     8.92871
_cell_angle_alpha  136.20484
_cell_angle_beta   129.42494
_cell_angle_gamma  69.09095
_cell_volume       373.61375
_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
  Na1 Na 0.74029 0.57317 0.83288 1.00000
  Na2 Na 0.25971 0.09260 0.83288 1.00000
  Sr1 Sr 0.50000 0.52736 0.02736 1.00000
  P1 P 0.69986 0.04405 0.94584 1.00000
  P2 P 0.30014 0.24598 0.34419 1.00000
  P3 P 0.90179 0.24598 0.94584 1.00000
  P4 P 0.09821 0.04405 0.34419 1.00000
  O1 O 0.60676 0.80913 0.75232 1.00000
  O2 O 0.39324 0.14556 0.20237 1.00000
  O3 O 0.94319 0.14556 0.75232 1.00000
  O4 O 0.05681 0.80913 0.20237 1.00000
  O5 O 0.42168 0.43451 0.64177 1.00000
  O6 O 0.57832 0.22009 0.01283 1.00000
  O7 O 0.20726 0.22009 0.64177 1.00000
  O8 O 0.79274 0.43451 0.01283 1.00000
  O9 O 0.21315 0.04752 0.26067 1.00000
  O10 O 0.78685 0.04752 0.83437 1.00000
  O11 O 0.89523 0.12128 0.22606 1.00000
  O12 O 0.10477 0.33083 0.22606 1.00000
  O13 O 0.90338 0.64147 0.54485 1.00000
  O14 O 0.09662 0.64147 0.73808 1.00000
  O15 O 0.35001 0.62889 0.27888 1.00000
  O16 O 0.64999 0.92887 0.27888 1.00000
  O17 O 0.89707 0.54417 0.64710 1.00000
  O18 O 0.10293 0.75003 0.64710 1.00000

获取直接链接