NaV2(P2O7)2

Alexandria ALEX

Alex-ID: agm011024608 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaV2(P2O7)2

Alex-ID

agm011024608

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

273.37

Å³

晶胞参数 a

4.8879

晶胞参数 b

7.1130

晶胞参数 c

8.1819

α 角

89.26

β 角

89.23

γ 角

73.97

组成

元素组成（原子分数）

组成信息

化学式

NaV2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0129

eV/atom

形成能

-2.6644

eV/atom

校正后总能量

-166.5633

原始总能量

-153.3672

电子结构

间接带隙

0.8330

直接带隙

0.9738

费米能级态密度

-0.0829

总磁矩

3.0000

μB

其他信息

原型 ID

AB2C4D14_50_spg1

分解产物

NaV2(P2O7)2

计算时间

2024-04-08 17:51:28

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: agm011024608).

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 agm011024608
data_agm011024608
_cell_length_a     4.88795
_cell_length_b     7.11298
_cell_length_c     8.18189
_cell_angle_alpha  89.26415
_cell_angle_beta   89.22528
_cell_angle_gamma  73.97257
_cell_volume       273.37229
_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 0.20632 0.26292 0.92140 1.00000
  V1 V 0.21214 0.27351 0.49696 1.00000
  V2 V 0.77609 0.73623 0.00213 1.00000
  P1 P 0.38110 0.50855 0.19660 1.00000
  P2 P 0.24187 0.88447 0.75833 1.00000
  P3 P 0.76304 0.11735 0.26838 1.00000
  P4 P 0.61188 0.49957 0.68899 1.00000
  O1 O 0.02701 0.18145 0.31681 1.00000
  O2 O 0.16034 0.07233 0.65479 1.00000
  O3 O 0.14308 0.54183 0.07177 1.00000
  O4 O 0.27573 0.49116 0.37257 1.00000
  O5 O 0.40488 0.36989 0.68213 1.00000
  O6 O 0.57395 0.10877 0.42025 1.00000
  O7 O 0.57597 0.28915 0.14883 1.00000
  O8 O 0.43966 0.72022 0.64050 1.00000
  O9 O 0.41889 0.91665 0.90484 1.00000
  O10 O 0.56327 0.64909 0.18499 1.00000
  O11 O 0.72798 0.49999 0.86082 1.00000
  O12 O 0.84587 0.44167 0.55823 1.00000
  O13 O 0.84287 0.93967 0.16310 1.00000
  O14 O 0.98397 0.81875 0.81027 1.00000

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