Li2VNi(PO4)2

Alexandria ALEX

Alex-ID: agm003236166 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Li2VNi(PO4)2

Alex-ID

agm003236166

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

295.47

Å³

晶胞参数 a

10.3350

晶胞参数 b

6.0183

晶胞参数 c

4.7504

α 角

90.00

β 角

90.03

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li2VNi(PO4)2

4.00 · 14.3%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0656

eV/atom

形成能

-2.4462

eV/atom

校正后总能量

-206.9259

原始总能量

-187.9973

电子结构

间接带隙

1.5825

直接带隙

1.5857

费米能级态密度

-0.0001

总磁矩

10.0000

μB

其他信息

原型 ID

ABC2D2E8_12_spg1

分解产物

Li3V2(PO4)3 LiNiPO4 Ni

计算时间

2021-12-14 08:29:46.944504

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: agm003236166).

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 agm003236166
data_agm003236166
_cell_length_a     10.33495
_cell_length_b     6.01832
_cell_length_c     4.75041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.03025
_cell_angle_gamma  90.00000
_cell_volume       295.47106
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 0.50000 1.00000
  V1 V 0.22695 0.75000 0.48318 1.00000
  V2 V 0.77305 0.25000 0.51682 1.00000
  Ni1 Ni 0.27767 0.25000 0.98041 1.00000
  Ni2 Ni 0.72233 0.75000 0.01959 1.00000
  P1 P 0.09650 0.25000 0.40911 1.00000
  P2 P 0.41105 0.75000 0.91938 1.00000
  P3 P 0.58895 0.25000 0.08062 1.00000
  P4 P 0.90350 0.75000 0.59089 1.00000
  O1 O 0.04433 0.75000 0.70430 1.00000
  O2 O 0.10477 0.25000 0.73243 1.00000
  O3 O 0.16574 0.04634 0.26631 1.00000
  O4 O 0.16574 0.45366 0.26631 1.00000
  O5 O 0.33978 0.54403 0.78371 1.00000
  O6 O 0.33978 0.95597 0.78371 1.00000
  O7 O 0.40822 0.75000 0.24224 1.00000
  O8 O 0.44962 0.25000 0.20412 1.00000
  O9 O 0.55038 0.75000 0.79588 1.00000
  O10 O 0.59178 0.25000 0.75776 1.00000
  O11 O 0.66022 0.04403 0.21629 1.00000
  O12 O 0.66022 0.45597 0.21629 1.00000
  O13 O 0.83426 0.54634 0.73369 1.00000
  O14 O 0.83426 0.95366 0.73369 1.00000
  O15 O 0.89523 0.75000 0.26757 1.00000
  O16 O 0.95567 0.25000 0.29570 1.00000

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