NaV2(As2O7)2

Alexandria ALEX

Alex-ID: agm020030908 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaV2(As2O7)2

Alex-ID

agm020030908

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

293.75

Å³

晶胞参数 a

5.0336

晶胞参数 b

7.2222

晶胞参数 c

8.3767

α 角

90.21

β 角

92.91

γ 角

104.98

组成

元素组成（原子分数）

组成信息

化学式

NaV2(As2O7)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

0.0000

eV/atom

形成能

-1.9505

eV/atom

校正后总能量

-148.5294

原始总能量

-135.3333

电子结构

间接带隙

1.0312

直接带隙

1.0462

费米能级态密度

-0.0269

总磁矩

3.0000

μB

其他信息

原型 ID

AB2C4D14_12_spg2

分解产物

NaV2(As2O7)2

计算时间

2024-11-17 13:06:17.031157

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: agm020030908).

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 agm020030908
data_agm020030908
_cell_length_a     5.03357
_cell_length_b     7.22219
_cell_length_c     8.37665
_cell_angle_alpha  90.21419
_cell_angle_beta   92.91391
_cell_angle_gamma  104.97602
_cell_volume       293.75141
_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 0.84658 0.00363 0.97485 1.00000
  V1 V 0.50173 0.49559 0.00247 1.00000
  V2 V 0.00627 0.99861 0.50067 1.00000
  As1 As 0.02505 0.63414 0.75896 1.00000
  As2 As 0.98231 0.36545 0.24560 1.00000
  As3 As 0.61062 0.23959 0.68833 1.00000
  As4 As 0.40170 0.76254 0.31208 1.00000
  O1 O 0.29303 0.53974 0.80530 1.00000
  O2 O 0.71030 0.45629 0.20024 1.00000
  O3 O 0.80011 0.46823 0.62267 1.00000
  O4 O 0.21263 0.53305 0.37683 1.00000
  O5 O 0.81897 0.08415 0.67792 1.00000
  O6 O 0.18843 0.91306 0.32903 1.00000
  O7 O 0.84533 0.67933 0.91578 1.00000
  O8 O 0.15047 0.31553 0.08513 1.00000
  O9 O 0.33725 0.20348 0.55369 1.00000
  O10 O 0.66998 0.79813 0.45061 1.00000
  O11 O 0.14521 0.84077 0.65616 1.00000
  O12 O 0.86294 0.16000 0.35051 1.00000
  O13 O 0.56221 0.25071 0.88758 1.00000
  O14 O 0.46518 0.75107 0.11539 1.00000

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