Na2V3Fe(PO4)6

Alexandria ALEX

Alex-ID: agm010960583 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Na2V3Fe(PO4)6

Alex-ID

agm010960583

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

462.10

Å³

晶胞参数 a

8.5632

晶胞参数 b

8.5639

晶胞参数 c

8.7957

α 角

90.01

β 角

119.11

γ 角

119.99

组成

元素组成（原子分数）

组成信息

化学式

Na2V3Fe(PO4)6

2.00 · 5.6%

3.00 · 8.3%

1.00 · 2.8%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0036

eV/atom

形成能

-2.5897

eV/atom

校正后总能量

-283.1416

原始总能量

-258.5077

电子结构

间接带隙

1.2049

直接带隙

1.2509

费米能级态密度

-0.0034

总磁矩

6.9756

μB

其他信息

原型 ID

AB2C3D6E24_0_spg146

分解产物

NaV2(PO4)3 VPO5 NaFeP2O7

计算时间

2025-02-02 17:52:04

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: agm010960583).

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 agm010960583
data_agm010960583
_cell_length_a     8.56321
_cell_length_b     8.56388
_cell_length_c     8.79569
_cell_angle_alpha  90.01220
_cell_angle_beta   119.11491
_cell_angle_gamma  119.99495
_cell_volume       462.09694
_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 0.99995 0.99990 0.99991 1.00000
  Na2 Na 0.00165 0.50098 0.50243 1.00000
  V1 V 0.71085 0.35545 0.06624 1.00000
  V2 V 0.28935 0.14462 0.43406 1.00000
  V3 V 0.28976 0.64485 0.93469 1.00000
  Fe1 Fe 0.71209 0.85607 0.56807 1.00000
  P1 P 0.50253 0.46385 0.25114 1.00000
  P2 P 0.21246 0.74854 0.25123 1.00000
  P3 P 0.78723 0.03868 0.25113 1.00000
  P4 P 0.21345 0.96225 0.74956 1.00000
  P5 P 0.78740 0.25125 0.74956 1.00000
  P6 P 0.49847 0.53617 0.74971 1.00000
  O1 O 0.20027 0.70546 0.07356 1.00000
  O2 O 0.57880 0.87314 0.07354 1.00000
  O3 O 0.36785 0.49458 0.07346 1.00000
  O4 O 0.33565 0.28274 0.26332 1.00000
  O5 O 0.64680 0.41707 0.22838 1.00000
  O6 O 0.65787 0.63677 0.42203 1.00000
  O7 O 0.21013 0.92747 0.26315 1.00000
  O8 O 0.99882 0.58145 0.22857 1.00000
  O9 O 0.81101 0.22960 0.22825 1.00000
  O10 O 0.21065 0.98951 0.57497 1.00000
  O11 O 0.03518 0.96202 0.74847 1.00000
  O12 O 0.58535 0.22092 0.57509 1.00000
  O13 O 0.40106 0.76438 0.42216 1.00000
  O14 O 0.98056 0.05304 0.26327 1.00000
  O15 O 0.78530 0.02120 0.42208 1.00000
  O16 O 0.19459 0.77473 0.76241 1.00000
  O17 O 0.98759 0.41991 0.76220 1.00000
  O18 O 0.78670 0.07330 0.74860 1.00000
  O19 O 0.35419 0.36421 0.57537 1.00000
  O20 O 0.34239 0.56772 0.76230 1.00000
  O21 O 0.67521 0.71334 0.74844 1.00000
  O22 O 0.61714 0.48856 0.92444 1.00000
  O23 O 0.43597 0.12877 0.92399 1.00000
  O24 O 0.79567 0.30748 0.92420 1.00000

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