Li2V3Ni(PO4)6

Alexandria ALEX

Alex-ID: agm010961845 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Li2V3Ni(PO4)6

Alex-ID

agm010961845

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

440.88

Å³

晶胞参数 a

8.5292

晶胞参数 b

8.5292

晶胞参数 c

8.5292

α 角

60.22

β 角

60.22

γ 角

60.22

组成

元素组成（原子分数）

组成信息

化学式

Li2V3Ni(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

0.0257

eV/atom

形成能

-2.5002

eV/atom

校正后总能量

-278.4310

原始总能量

-254.3661

电子结构

间接带隙

1.2631

直接带隙

1.2833

费米能级态密度

-0.0048

总磁矩

2.8866

μB

其他信息

原型 ID

AB2C3D6E24_0_spg146

分解产物

LiV2(PO4)3 VPO5 LiNi2P3O10 LiPO3

计算时间

2024-07-10 08:22:55.744515

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: agm010961845).

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 agm010961845
data_agm010961845
_cell_length_a     8.52919
_cell_length_b     8.52919
_cell_length_c     8.52919
_cell_angle_alpha  60.21507
_cell_angle_beta   60.21507
_cell_angle_gamma  60.21507
_cell_volume       440.87705
_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
  Li1 Li 0.99345 0.99345 0.99345 1.00000
  Li2 Li 0.50210 0.50210 0.50210 1.00000
  V1 V 0.35684 0.35684 0.35684 1.00000
  V2 V 0.13959 0.13959 0.13959 1.00000
  V3 V 0.64293 0.64293 0.64293 1.00000
  Ni1 Ni 0.86178 0.86178 0.86178 1.00000
  P1 P 0.04351 0.46091 0.75128 1.00000
  P2 P 0.46091 0.75128 0.04351 1.00000
  P3 P 0.75128 0.04351 0.46091 1.00000
  P4 P 0.25262 0.95879 0.53822 1.00000
  P5 P 0.53822 0.25262 0.95879 1.00000
  P6 P 0.95879 0.53822 0.25262 1.00000
  O1 O 0.50851 0.69011 0.87294 1.00000
  O2 O 0.69011 0.87294 0.50851 1.00000
  O3 O 0.87294 0.50851 0.69011 1.00000
  O4 O 0.04288 0.27175 0.92311 1.00000
  O5 O 0.23986 0.41029 0.59067 1.00000
  O6 O 0.02586 0.62663 0.78302 1.00000
  O7 O 0.27175 0.92311 0.04288 1.00000
  O8 O 0.41029 0.59067 0.23986 1.00000
  O9 O 0.59067 0.23986 0.41029 1.00000
  O10 O 0.20391 0.98925 0.37102 1.00000
  O11 O 0.08846 0.96773 0.72283 1.00000
  O12 O 0.37102 0.20391 0.98925 1.00000
  O13 O 0.62663 0.78302 0.02586 1.00000
  O14 O 0.92311 0.04288 0.27175 1.00000
  O15 O 0.78302 0.02586 0.62663 1.00000
  O16 O 0.41806 0.76192 0.56520 1.00000
  O17 O 0.56520 0.41806 0.76192 1.00000
  O18 O 0.72283 0.08846 0.96773 1.00000
  O19 O 0.98925 0.37102 0.20391 1.00000
  O20 O 0.76192 0.56520 0.41806 1.00000
  O21 O 0.96773 0.72283 0.08846 1.00000
  O22 O 0.11594 0.47177 0.33766 1.00000
  O23 O 0.33766 0.11594 0.47177 1.00000
  O24 O 0.47177 0.33766 0.11594 1.00000

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