SrNi(PO4)2

Alexandria ALEX

Alex-ID: agm005278374 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrNi(PO4)2

Alex-ID

agm005278374

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

323.22

Å³

晶胞参数 a

5.6355

晶胞参数 b

7.6442

晶胞参数 c

9.0294

α 角

122.86

β 角

95.43

γ 角

92.41

组成

元素组成（原子分数）

组成信息

化学式

SrNi(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

0.5194

eV/atom

形成能

-1.9794

eV/atom

校正后总能量

-163.4222

原始总能量

-147.8576

电子结构

间接带隙

2.5404

直接带隙

2.5425

费米能级态密度

0.0000

总磁矩

4.0811

μB

其他信息

原型 ID

ABC2D8_1039_spg2

分解产物

SrNiP2O7 SrNi3(P2O7)2 SrO12 Sr(PO3)2

计算时间

2023-05-10 17:26:40.111995

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: agm005278374).

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 agm005278374
data_agm005278374
_cell_length_a     5.63548
_cell_length_b     7.64420
_cell_length_c     9.02944
_cell_angle_alpha  122.86409
_cell_angle_beta   95.43166
_cell_angle_gamma  92.40833
_cell_volume       323.22365
_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 0.24772 0.67788 0.91349 1.00000
  Sr2 Sr 0.75228 0.32212 0.08651 1.00000
  Ni1 Ni 0.25225 0.22858 0.36236 1.00000
  Ni2 Ni 0.74775 0.77142 0.63764 1.00000
  P1 P 0.31194 0.59264 0.30806 1.00000
  P2 P 0.68806 0.40736 0.69194 1.00000
  P3 P 0.82854 0.90656 0.23837 1.00000
  P4 P 0.17146 0.09344 0.76163 1.00000
  O1 O 0.78653 0.17336 0.58522 1.00000
  O2 O 0.29876 0.54282 0.11976 1.00000
  O3 O 0.97767 0.02866 0.84332 1.00000
  O4 O 0.56053 0.95107 0.18290 1.00000
  O5 O 0.70124 0.45718 0.88024 1.00000
  O6 O 0.13363 0.44432 0.32052 1.00000
  O7 O 0.86637 0.55568 0.67948 1.00000
  O8 O 0.48000 0.83478 0.77899 1.00000
  O9 O 0.02233 0.97134 0.15668 1.00000
  O10 O 0.52000 0.16522 0.22101 1.00000
  O11 O 0.21347 0.82664 0.41478 1.00000
  O12 O 0.42901 0.39141 0.61150 1.00000
  O13 O 0.57099 0.60859 0.38850 1.00000
  O14 O 0.08454 0.85793 0.56344 1.00000
  O15 O 0.43947 0.04893 0.81710 1.00000
  O16 O 0.91546 0.14207 0.43656 1.00000

获取直接链接