NiPO4

Alexandria ALEX

Alex-ID: agm005237694 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

NiPO4

Alex-ID

agm005237694

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

386.12

Å³

晶胞参数 a

10.0177

晶胞参数 b

5.0864

晶胞参数 c

8.8938

α 角

58.43

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NiPO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1613

eV/atom

形成能

-1.8084

eV/atom

校正后总能量

-167.5076

原始总能量

-147.6150

电子结构

间接带隙

1.2039

直接带隙

1.2039

费米能级态密度

-0.0050

总磁矩

12.1992

μB

其他信息

原型 ID

ABC4_941_spg14

分解产物

Ni(PO3)2 Ni2P2O7 NiO8

计算时间

2023-05-10 03:24:46.253508

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: agm005237694).

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

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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 agm005237694
data_agm005237694
_cell_length_a     10.01773
_cell_length_b     5.08638
_cell_length_c     8.89380
_cell_angle_alpha  58.43445
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.12399
_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
  Ni1 Ni 0.82445 0.17676 0.03415 1.00000
  Ni2 Ni 0.32445 0.82324 0.46585 1.00000
  Ni3 Ni 0.67555 0.17676 0.53415 1.00000
  Ni4 Ni 0.17555 0.82324 0.96585 1.00000
  P1 P 0.60362 0.87263 0.30852 1.00000
  P2 P 0.10362 0.12737 0.19148 1.00000
  P3 P 0.89638 0.87263 0.80852 1.00000
  P4 P 0.39638 0.12737 0.69148 1.00000
  O1 O 0.34369 0.43531 0.66617 1.00000
  O2 O 0.15067 0.10925 0.03132 1.00000
  O3 O 0.15723 0.85899 0.36941 1.00000
  O4 O 0.94897 0.11362 0.20409 1.00000
  O5 O 0.44897 0.88638 0.29591 1.00000
  O6 O 0.65723 0.14101 0.13059 1.00000
  O7 O 0.65067 0.89075 0.46868 1.00000
  O8 O 0.84369 0.56469 0.83383 1.00000
  O9 O 0.15631 0.43531 0.16617 1.00000
  O10 O 0.34933 0.10925 0.53132 1.00000
  O11 O 0.34277 0.85899 0.86941 1.00000
  O12 O 0.55103 0.11362 0.70409 1.00000
  O13 O 0.05103 0.88638 0.79591 1.00000
  O14 O 0.84277 0.14101 0.63059 1.00000
  O15 O 0.84933 0.89075 0.96868 1.00000
  O16 O 0.65631 0.56469 0.33383 1.00000

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