LiVPO5

Alexandria ALEX

Alex-ID: agm005246014 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiVPO5

Alex-ID

agm005246014

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

353.00

Å³

晶胞参数 a

6.9807

晶胞参数 b

7.1428

晶胞参数 c

7.9350

α 角

89.89

β 角

91.22

γ 角

116.82

组成

元素组成（原子分数）

组成信息

化学式

LiVPO5

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0051

eV/atom

形成能

-2.6594

eV/atom

校正后总能量

-250.0342

原始总能量

-229.2604

电子结构

间接带隙

1.4875

直接带隙

1.5439

费米能级态密度

-0.0001

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD5_42_spg2

分解产物

LiVPO5

计算时间

2024-10-15 19:16:14

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: agm005246014).

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 agm005246014
data_agm005246014
_cell_length_a     6.98069
_cell_length_b     7.14281
_cell_length_c     7.93498
_cell_angle_alpha  89.89276
_cell_angle_beta   91.21818
_cell_angle_gamma  116.82041
_cell_volume       352.99682
_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 0.80180 0.72300 0.92921 1.00000
  Li2 Li 0.19820 0.27700 0.07079 1.00000
  Li3 Li 0.69112 0.18986 0.56823 1.00000
  Li4 Li 0.30888 0.81014 0.43177 1.00000
  V1 V 0.75170 0.98091 0.23798 1.00000
  V2 V 0.24830 0.01909 0.76202 1.00000
  V3 V 0.75352 0.48289 0.25959 1.00000
  V4 V 0.24648 0.51711 0.74041 1.00000
  P1 P 0.76924 0.25088 0.90375 1.00000
  P2 P 0.23076 0.74912 0.09625 1.00000
  P3 P 0.73235 0.75484 0.59556 1.00000
  P4 P 0.26765 0.24516 0.40444 1.00000
  O1 O 0.44293 0.90120 0.18559 1.00000
  O2 O 0.55707 0.09880 0.81441 1.00000
  O3 O 0.85714 0.13046 0.02083 1.00000
  O4 O 0.14286 0.86954 0.97917 1.00000
  O5 O 0.06045 0.10288 0.30536 1.00000
  O6 O 0.93955 0.89712 0.69464 1.00000
  O7 O 0.65510 0.88804 0.48084 1.00000
  O8 O 0.34490 0.11196 0.51916 1.00000
  O9 O 0.76246 0.25430 0.32157 1.00000
  O10 O 0.23754 0.74570 0.67843 1.00000
  O11 O 0.73436 0.74250 0.17349 1.00000
  O12 O 0.26564 0.25750 0.82651 1.00000
  O13 O 0.92426 0.34586 0.75464 1.00000
  O14 O 0.07574 0.65414 0.24536 1.00000
  O15 O 0.74610 0.42367 0.00648 1.00000
  O16 O 0.25390 0.57633 0.99352 1.00000
  O17 O 0.56943 0.64828 0.73775 1.00000
  O18 O 0.43057 0.35172 0.26225 1.00000
  O19 O 0.76378 0.59117 0.48968 1.00000
  O20 O 0.23622 0.40883 0.51032 1.00000

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