Li2V5(PO4)4

Alexandria ALEX

Alex-ID: agm003234584 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2V5(PO4)4

Alex-ID

agm003234584

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

330.33

Å³

晶胞参数 a

5.2728

晶胞参数 b

8.2650

晶胞参数 c

8.4348

α 角

112.74

β 角

90.04

γ 角

101.95

组成

元素组成（原子分数）

组成信息

化学式

Li2V5(PO4)4

2.00 · 7.4%

5.00 · 18.5%

4.00 · 14.8%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.0762

eV/atom

形成能

-2.5189

eV/atom

校正后总能量

-218.4006

原始总能量

-198.7540

电子结构

间接带隙

2.1864

直接带隙

2.2441

费米能级态密度

0.0000

总磁矩

15.0000

μB

其他信息

原型 ID

A2B4C5D16_0_spg2

分解产物

VPO4 Li3V2(PO4)3 V2PO5 V4P3

计算时间

2021-12-12 19:34:32.198776

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: agm003234584).

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 agm003234584
data_agm003234584
_cell_length_a     5.27276
_cell_length_b     8.26505
_cell_length_c     8.43479
_cell_angle_alpha  112.74217
_cell_angle_beta   90.04362
_cell_angle_gamma  101.94610
_cell_volume       330.33323
_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 0.65381 0.12716 0.32180 1.00000
  Li2 Li 0.34619 0.87284 0.67820 1.00000
  V1 V 0.10763 0.24090 0.77052 1.00000
  V2 V 0.89237 0.75910 0.22948 1.00000
  V3 V 0.00000 1.00000 1.00000 1.00000
  V4 V 0.66648 0.42003 0.69845 1.00000
  V5 V 0.33351 0.57996 0.30155 1.00000
  P1 P 0.15960 0.21841 0.43081 1.00000
  P2 P 0.84040 0.78159 0.56919 1.00000
  P3 P 0.61105 0.29246 0.03372 1.00000
  P4 P 0.38895 0.70754 0.96628 1.00000
  O1 O 0.31226 0.21634 0.98012 1.00000
  O2 O 0.68774 0.78366 0.01988 1.00000
  O3 O 0.74870 0.29416 0.87025 1.00000
  O4 O 0.25130 0.70584 0.12975 1.00000
  O5 O 0.05278 0.03869 0.27198 1.00000
  O6 O 0.94723 0.96131 0.72802 1.00000
  O7 O 0.92426 0.25865 0.54125 1.00000
  O8 O 0.07573 0.74135 0.45874 1.00000
  O9 O 0.36491 0.18727 0.54547 1.00000
  O10 O 0.63509 0.81273 0.45453 1.00000
  O11 O 0.72564 0.17794 0.10958 1.00000
  O12 O 0.27436 0.82206 0.89042 1.00000
  O13 O 0.34732 0.50901 0.83284 1.00000
  O14 O 0.65268 0.49099 0.16717 1.00000
  O15 O 0.28250 0.36531 0.37277 1.00000
  O16 O 0.71750 0.63469 0.62723 1.00000

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