Na2VNiP2(O4F)2

Alexandria ALEX

Alex-ID: agm010298751 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Na2VNiP2(O4F)2

Alex-ID

agm010298751

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

375.71

Å³

晶胞参数 a

8.5352

晶胞参数 b

6.6416

晶胞参数 c

7.4492

α 角

62.84

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

Na2VNiP2(O4F)2

4.00 · 12.5%

2.00 · 6.3%

4.00 · 12.5%

16.00 · 50.0%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.0032

eV/atom

形成能

-2.5535

eV/atom

校正后总能量

-223.4470

原始总能量

-204.5183

电子结构

间接带隙

1.3509

直接带隙

1.3949

费米能级态密度

-0.0002

总磁矩

5.9951

μB

其他信息

原型 ID

ABC2D2E2F8_14_spg2

分解产物

NaV2(PO4)3 NaNiF3 Na2NiPO4F

计算时间

2024-07-31 15:35:09.453516

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: agm010298751).

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 agm010298751
data_agm010298751
_cell_length_a     8.53516
_cell_length_b     6.64156
_cell_length_c     7.44924
_cell_angle_alpha  62.83918
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.70876
_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 0.83463 0.71618 0.27188 1.00000
  Na2 Na 0.33463 0.28382 0.22812 1.00000
  Na3 Na 0.66537 0.71618 0.77188 1.00000
  Na4 Na 0.16537 0.28382 0.72812 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  P1 P 0.81484 0.24540 0.75198 1.00000
  P2 P 0.31484 0.75460 0.74802 1.00000
  P3 P 0.68516 0.24540 0.25198 1.00000
  P4 P 0.18516 0.75460 0.24802 1.00000
  O1 O 0.79265 0.03134 0.36375 1.00000
  O2 O 0.57647 0.19723 0.10126 1.00000
  O3 O 0.93009 0.27139 0.89684 1.00000
  O4 O 0.92353 0.19723 0.60126 1.00000
  O5 O 0.71953 0.46141 0.62751 1.00000
  O6 O 0.43009 0.72861 0.60316 1.00000
  O7 O 0.78047 0.46141 0.12751 1.00000
  O8 O 0.29265 0.96866 0.13625 1.00000
  O9 O 0.70735 0.03134 0.86375 1.00000
  O10 O 0.21953 0.53859 0.87249 1.00000
  O11 O 0.56991 0.27139 0.39684 1.00000
  O12 O 0.28047 0.53859 0.37249 1.00000
  O13 O 0.07647 0.80277 0.39874 1.00000
  O14 O 0.06991 0.72861 0.10316 1.00000
  O15 O 0.42353 0.80277 0.89874 1.00000
  O16 O 0.20735 0.96866 0.63625 1.00000
  F1 F 0.91969 0.75170 0.73605 1.00000
  F2 F 0.58031 0.75170 0.23605 1.00000
  F3 F 0.41969 0.24830 0.76395 1.00000
  F4 F 0.08031 0.24830 0.26395 1.00000

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