Nb3Ni(PO4)6

Alexandria ALEX

Alex-ID: agm003242536 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Nb3Ni(PO4)6

Alex-ID

agm003242536

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

496.83

Å³

晶胞参数 a

9.0507

晶胞参数 b

9.0507

晶胞参数 c

9.0507

α 角

57.72

β 角

57.72

γ 角

57.72

组成

元素组成（原子分数）

组成信息

化学式

Nb3Ni(PO4)6

3.00 · 8.8%

1.00 · 2.9%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0054

eV/atom

形成能

-2.6836

eV/atom

校正后总能量

-278.6908

原始总能量

-259.6718

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.6006

总磁矩

0.8031

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

Nb5P7O30 NiO8 Ni(PO3)2 NbPO5

计算时间

2021-12-26 20:35:58.762680

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: agm003242536).

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 agm003242536
data_agm003242536
_cell_length_a     9.05071
_cell_length_b     9.05071
_cell_length_c     9.05071
_cell_angle_alpha  57.72390
_cell_angle_beta   57.72390
_cell_angle_gamma  57.72390
_cell_volume       496.83225
_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
  Nb1 Nb 0.14208 0.14208 0.14208 1.00000
  Nb2 Nb 0.35795 0.35795 0.35795 1.00000
  Nb3 Nb 0.64015 0.64015 0.64015 1.00000
  Ni1 Ni 0.85515 0.85515 0.85515 1.00000
  P1 P 0.74876 0.03051 0.47629 1.00000
  P2 P 0.03051 0.47629 0.74876 1.00000
  P3 P 0.47629 0.74876 0.03051 1.00000
  P4 P 0.53733 0.24254 0.96673 1.00000
  P5 P 0.96673 0.53733 0.24254 1.00000
  P6 P 0.24254 0.96673 0.53733 1.00000
  O1 O 0.29247 0.12861 0.49484 1.00000
  O2 O 0.49484 0.29247 0.12861 1.00000
  O3 O 0.93210 0.04740 0.30511 1.00000
  O4 O 0.12861 0.49484 0.29247 1.00000
  O5 O 0.58920 0.21254 0.41584 1.00000
  O6 O 0.74505 0.01970 0.64965 1.00000
  O7 O 0.04740 0.30511 0.93210 1.00000
  O8 O 0.21254 0.41584 0.58920 1.00000
  O9 O 0.41584 0.58920 0.21254 1.00000
  O10 O 0.35582 0.23693 0.99298 1.00000
  O11 O 0.70051 0.06423 0.96290 1.00000
  O12 O 0.99298 0.35582 0.23693 1.00000
  O13 O 0.01970 0.64965 0.74505 1.00000
  O14 O 0.30511 0.93210 0.04740 1.00000
  O15 O 0.64965 0.74505 0.01970 1.00000
  O16 O 0.57301 0.41439 0.78635 1.00000
  O17 O 0.78635 0.57301 0.41439 1.00000
  O18 O 0.96290 0.70051 0.06423 1.00000
  O19 O 0.23693 0.99298 0.35582 1.00000
  O20 O 0.41439 0.78635 0.57301 1.00000
  O21 O 0.86513 0.49883 0.71888 1.00000
  O22 O 0.06423 0.96290 0.70051 1.00000
  O23 O 0.49883 0.71888 0.86513 1.00000
  O24 O 0.71888 0.86513 0.49883 1.00000

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