NiPO4

Alexandria ALEX

Alex-ID: agm005281654 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

NiPO4

Alex-ID

agm005281654

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

359.42

Å³

晶胞参数 a

5.0191

晶胞参数 b

7.0388

晶胞参数 c

10.1738

α 角

90.00

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

0.1502

eV/atom

形成能

-1.8195

eV/atom

校正后总能量

-167.7732

原始总能量

-147.8805

电子结构

间接带隙

1.2204

直接带隙

1.2584

费米能级态密度

-0.0017

总磁矩

12.2193

μB

其他信息

原型 ID

ABC4_944_spg33

分解产物

Ni(PO3)2 Ni2P2O7 NiO8

计算时间

2023-05-10 01:10:30.738859

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: agm005281654).

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 agm005281654
data_agm005281654
_cell_length_a     5.01906
_cell_length_b     7.03875
_cell_length_c     10.17384
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.42072
_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 0.18286 0.29045 0.34777 1.00000
  Ni2 Ni 0.68286 0.79045 0.15223 1.00000
  Ni3 Ni 0.81714 0.79045 0.65223 1.00000
  Ni4 Ni 0.31714 0.29045 0.84777 1.00000
  P1 P 0.81987 0.03768 0.90371 1.00000
  P2 P 0.31987 0.53768 0.59629 1.00000
  P3 P 0.68013 0.03768 0.40371 1.00000
  P4 P 0.18013 0.53768 0.09629 1.00000
  O1 O 0.25551 0.49938 0.44956 1.00000
  O2 O 0.62250 0.57447 0.61287 1.00000
  O3 O 0.87750 0.57447 0.11287 1.00000
  O4 O 0.67161 0.21890 0.85867 1.00000
  O5 O 0.23899 0.35900 0.67585 1.00000
  O6 O 0.32839 0.71890 0.14133 1.00000
  O7 O 0.74449 0.99938 0.55044 1.00000
  O8 O 0.75551 0.99938 0.05044 1.00000
  O9 O 0.73899 0.85900 0.82415 1.00000
  O10 O 0.26101 0.35900 0.17585 1.00000
  O11 O 0.24449 0.49938 0.94956 1.00000
  O12 O 0.17161 0.71890 0.64133 1.00000
  O13 O 0.37750 0.07447 0.38713 1.00000
  O14 O 0.12250 0.07447 0.88713 1.00000
  O15 O 0.76101 0.85900 0.32415 1.00000
  O16 O 0.82839 0.21890 0.35867 1.00000

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