NaV3As(PO4)6

Alexandria ALEX

Alex-ID: agm010685115 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

NaV3As(PO4)6

Alex-ID

agm010685115

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

443.83

Å³

晶胞参数 a

8.7827

晶胞参数 b

8.7827

晶胞参数 c

8.7827

α 角

56.82

β 角

56.82

γ 角

56.82

组成

元素组成（原子分数）

组成信息

化学式

NaV3As(PO4)6

1.00 · 2.9%

3.00 · 8.6%

1.00 · 2.9%

6.00 · 17.1%

24.00 · 68.6%

能量与稳定性

凸包上方能量

0.0260

eV/atom

形成能

-2.5032

eV/atom

校正后总能量

-272.3925

原始总能量

-250.4915

电子结构

间接带隙

0.5856

直接带隙

0.6238

费米能级态密度

-0.4443

总磁矩

3.0000

μB

其他信息

原型 ID

ABC3D6E24_0_spg146

分解产物

NaV2(PO4)3 VP2O7 AsPO5

计算时间

2024-06-24 11:34:46.697225

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: agm010685115).

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 agm010685115
data_agm010685115
_cell_length_a     8.78266
_cell_length_b     8.78266
_cell_length_c     8.78266
_cell_angle_alpha  56.81601
_cell_angle_beta   56.81601
_cell_angle_gamma  56.81601
_cell_volume       443.83090
_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 0.00149 0.00149 0.00149 1.00000
  V1 V 0.14374 0.14374 0.14374 1.00000
  V2 V 0.35615 0.35615 0.35615 1.00000
  V3 V 0.64416 0.64416 0.64416 1.00000
  As1 As 0.85440 0.85440 0.85440 1.00000
  P1 P 0.02845 0.46978 0.75142 1.00000
  P2 P 0.46978 0.75142 0.02845 1.00000
  P3 P 0.75142 0.02845 0.46978 1.00000
  P4 P 0.23964 0.96796 0.54125 1.00000
  P5 P 0.54125 0.23964 0.96796 1.00000
  P6 P 0.96796 0.54125 0.23964 1.00000
  O1 O 0.15638 0.52838 0.22127 1.00000
  O2 O 0.22127 0.15638 0.52838 1.00000
  O3 O 0.08969 0.26893 0.90494 1.00000
  O4 O 0.52838 0.22127 0.15638 1.00000
  O5 O 0.17955 0.49364 0.54908 1.00000
  O6 O 0.99268 0.62088 0.82148 1.00000
  O7 O 0.26893 0.90494 0.08969 1.00000
  O8 O 0.49364 0.54908 0.17955 1.00000
  O9 O 0.54908 0.17955 0.49364 1.00000
  O10 O 0.20346 0.98750 0.37851 1.00000
  O11 O 0.09159 0.88612 0.74772 1.00000
  O12 O 0.37851 0.20346 0.98750 1.00000
  O13 O 0.62088 0.82148 0.99268 1.00000
  O14 O 0.90494 0.08969 0.26893 1.00000
  O15 O 0.82148 0.99268 0.62088 1.00000
  O16 O 0.44314 0.80587 0.54222 1.00000
  O17 O 0.54222 0.44314 0.80587 1.00000
  O18 O 0.74772 0.09159 0.88612 1.00000
  O19 O 0.98750 0.37851 0.20346 1.00000
  O20 O 0.80587 0.54222 0.44314 1.00000
  O21 O 0.49061 0.76302 0.83501 1.00000
  O22 O 0.88612 0.74772 0.09159 1.00000
  O23 O 0.76302 0.83501 0.49061 1.00000
  O24 O 0.83501 0.49061 0.76302 1.00000

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