NaVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011027951 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaVFe(P2O7)2

Alex-ID

agm011027951

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

271.12

Å³

晶胞参数 a

4.8882

晶胞参数 b

7.0924

晶胞参数 c

8.1316

α 角

90.39

β 角

89.68

γ 角

105.90

组成

元素组成（原子分数）

组成信息

化学式

NaVFe(P2O7)2

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0064

eV/atom

形成能

-2.5802

eV/atom

校正后总能量

-164.1384

原始总能量

-149.8913

电子结构

间接带隙

1.5836

直接带隙

1.5893

费米能级态密度

0.0000

总磁矩

5.9580

μB

其他信息

原型 ID

ABCD4E14_10_spg1

分解产物

VP2O7 NaFeP2O7

计算时间

2024-12-22 17:33:56

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: agm011027951).

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 agm011027951
data_agm011027951
_cell_length_a     4.88825
_cell_length_b     7.09238
_cell_length_c     8.13156
_cell_angle_alpha  90.39148
_cell_angle_beta   89.67641
_cell_angle_gamma  105.89907
_cell_volume       271.12268
_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 0.76641 0.25638 0.57665 1.00000
  V1 V 0.19413 0.72873 0.49626 1.00000
  Fe1 Fe 0.75781 0.26274 0.00045 1.00000
  P1 P 0.35778 0.49306 0.80917 1.00000
  P2 P 0.21063 0.10694 0.23460 1.00000
  P3 P 0.73616 0.87730 0.73522 1.00000
  P4 P 0.58635 0.49833 0.30317 1.00000
  O1 O 0.99661 0.81321 0.67471 1.00000
  O2 O 0.13703 0.92851 0.34850 1.00000
  O3 O 0.12633 0.44750 0.93763 1.00000
  O4 O 0.23761 0.50729 0.63423 1.00000
  O5 O 0.39238 0.63600 0.32564 1.00000
  O6 O 0.55330 0.90140 0.58500 1.00000
  O7 O 0.55117 0.71386 0.85365 1.00000
  O8 O 0.40362 0.27989 0.35795 1.00000
  O9 O 0.39421 0.08727 0.08784 1.00000
  O10 O 0.55253 0.35766 0.80552 1.00000
  O11 O 0.68336 0.49003 0.12807 1.00000
  O12 O 0.82563 0.54383 0.43116 1.00000
  O13 O 0.82834 0.06767 0.83048 1.00000
  O14 O 0.94478 0.16893 0.19420 1.00000

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