Na3V4(PO4)6

Alexandria ALEX

Alex-ID: agm017069871 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na3V4(PO4)6

Alex-ID

agm017069871

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

471.81

Å³

晶胞参数 a

8.6255

晶胞参数 b

8.6744

晶胞参数 c

8.8122

α 角

60.66

β 角

60.74

γ 角

60.19

组成

元素组成（原子分数）

组成信息

化学式

Na3V4(PO4)6

3.00 · 8.1%

4.00 · 10.8%

6.00 · 16.2%

24.00 · 64.9%

能量与稳定性

凸包上方能量

0.0097

eV/atom

形成能

-2.6555

eV/atom

校正后总能量

-290.1404

原始总能量

-266.5574

电子结构

间接带隙

0.7262

直接带隙

0.7662

费米能级态密度

-0.2326

总磁矩

5.0000

μB

其他信息

原型 ID

A3B4C6D24_2_spg1

分解产物

NaVP2O7 NaV2(PO4)3 NaVPO5

计算时间

2024-12-28 18:52:44

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: agm017069871).

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 agm017069871
data_agm017069871
_cell_length_a     8.62546
_cell_length_b     8.67440
_cell_length_c     8.81224
_cell_angle_alpha  60.66144
_cell_angle_beta   60.74362
_cell_angle_gamma  60.19343
_cell_volume       471.81001
_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 0.00052 0.51447 0.50008 1.00000
  Na2 Na 0.12231 0.25209 0.23854 1.00000
  Na3 Na 0.52767 0.97603 0.99753 1.00000
  V1 V 0.14414 0.64849 0.06550 1.00000
  V2 V 0.35601 0.85212 0.44151 1.00000
  V3 V 0.64487 0.14167 0.56814 1.00000
  V4 V 0.85204 0.36079 0.93288 1.00000
  P1 P 0.46476 0.24606 0.25230 1.00000
  P2 P 0.03451 0.96220 0.25508 1.00000
  P3 P 0.74267 0.54051 0.24995 1.00000
  P4 P 0.24931 0.45787 0.75657 1.00000
  P5 P 0.96272 0.04402 0.74537 1.00000
  P6 P 0.54055 0.74995 0.75188 1.00000
  O1 O 0.50152 0.79790 0.57476 1.00000
  O2 O 0.99466 0.86709 0.90841 1.00000
  O3 O 0.37660 0.71248 0.92498 1.00000
  O4 O 0.22227 0.93496 0.26686 1.00000
  O5 O 0.27955 0.41370 0.24913 1.00000
  O6 O 0.57246 0.72116 0.26923 1.00000
  O7 O 0.91802 0.55170 0.24531 1.00000
  O8 O 0.87399 0.98825 0.43567 1.00000
  O9 O 0.94246 0.22139 0.76567 1.00000
  O10 O 0.28120 0.63384 0.58908 1.00000
  O11 O 0.57219 0.91720 0.73876 1.00000
  O12 O 0.21936 0.47068 0.93722 1.00000
  O13 O 0.77720 0.52232 0.06861 1.00000
  O14 O 0.44141 0.07835 0.25356 1.00000
  O15 O 0.70759 0.36638 0.41686 1.00000
  O16 O 0.05048 0.78773 0.23822 1.00000
  O17 O 0.12639 0.02648 0.56068 1.00000
  O18 O 0.07237 0.44120 0.76723 1.00000
  O19 O 0.41819 0.27695 0.73191 1.00000
  O20 O 0.72343 0.57619 0.75339 1.00000
  O21 O 0.77394 0.08024 0.73115 1.00000
  O22 O 0.63336 0.28934 0.07697 1.00000
  O23 O 0.00272 0.14389 0.08944 1.00000
  O24 O 0.50170 0.19313 0.42827 1.00000

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