NaV2P2(O4F)2

Alexandria ALEX

Alex-ID: agm010352279 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaV2P2(O4F)2

Alex-ID

agm010352279

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

373.42

Å³

晶胞参数 a

5.2868

晶胞参数 b

7.4660

晶胞参数 c

10.3655

α 角

105.53

β 角

95.40

γ 角

105.66

组成

元素组成（原子分数）

组成信息

化学式

NaV2P2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.0224

eV/atom

形成能

-2.7460

eV/atom

校正后总能量

-228.1466

原始总能量

-210.1820

电子结构

间接带隙

0.8077

直接带隙

0.8221

费米能级态密度

-0.1897

总磁矩

6.0000

μB

其他信息

原型 ID

AB2C2D2E8_32_spg2

分解产物

NaVPO4F NaV2(PO4)3 VF3

计算时间

2025-04-01 14:02:22

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: agm010352279).

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 agm010352279
data_agm010352279
_cell_length_a     5.28681
_cell_length_b     7.46600
_cell_length_c     10.36554
_cell_angle_alpha  105.53427
_cell_angle_beta   95.40110
_cell_angle_gamma  105.65523
_cell_volume       373.41710
_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 0.00004 0.11512 0.32761 1.00000
  Na2 Na 0.99996 0.88488 0.67239 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.50000 1.00000
  V4 V 0.00000 0.50000 0.00000 1.00000
  P1 P 0.52878 0.10193 0.84352 1.00000
  P2 P 0.00877 0.59696 0.33949 1.00000
  P3 P 0.99123 0.40304 0.66051 1.00000
  P4 P 0.47122 0.89807 0.15648 1.00000
  O1 O 0.73902 0.98931 0.84778 1.00000
  O2 O 0.19266 0.47096 0.35911 1.00000
  O3 O 0.63148 0.31169 0.93729 1.00000
  O4 O 0.43953 0.08520 0.69236 1.00000
  O5 O 0.12210 0.80865 0.43989 1.00000
  O6 O 0.94995 0.59616 0.19326 1.00000
  O7 O 0.26723 0.98979 0.88448 1.00000
  O8 O 0.73218 0.49810 0.37600 1.00000
  O9 O 0.26782 0.50190 0.62400 1.00000
  O10 O 0.73277 0.01021 0.11552 1.00000
  O11 O 0.05005 0.40384 0.80674 1.00000
  O12 O 0.87790 0.19135 0.56011 1.00000
  O13 O 0.56047 0.91480 0.30764 1.00000
  O14 O 0.36852 0.68831 0.06271 1.00000
  O15 O 0.80734 0.52904 0.64089 1.00000
  O16 O 0.26098 0.01069 0.15222 1.00000
  F1 F 0.88417 0.72227 0.95227 1.00000
  F2 F 0.39028 0.21668 0.45392 1.00000
  F3 F 0.60972 0.78332 0.54608 1.00000
  F4 F 0.11583 0.27773 0.04773 1.00000

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