LiV(PO3)3

Alexandria ALEX

Alex-ID: agm005246281 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiV(PO3)3

Alex-ID

agm005246281

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

332.56

Å³

晶胞参数 a

6.6833

晶胞参数 b

6.8933

晶胞参数 c

7.3879

α 角

78.09

β 角

86.98

γ 角

89.83

组成

元素组成（原子分数）

组成信息

化学式

LiV(PO3)3

2.00 · 7.1%

6.00 · 21.4%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0457

eV/atom

形成能

-2.6124

eV/atom

校正后总能量

-216.9180

原始总能量

-200.9128

电子结构

间接带隙

2.8669

直接带隙

2.8669

费米能级态密度

0.0000

总磁矩

6.0000

μB

其他信息

原型 ID

ABC3D9_38_spg2

分解产物

LiV(PO3)4 LiVP2O7 P

计算时间

2023-05-11 16:52:08.765896

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: agm005246281).

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 agm005246281
data_agm005246281
_cell_length_a     6.68326
_cell_length_b     6.89333
_cell_length_c     7.38787
_cell_angle_alpha  78.09404
_cell_angle_beta   86.98111
_cell_angle_gamma  89.83015
_cell_volume       332.56329
_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 0.15473 0.57249 0.17781 1.00000
  Li2 Li 0.84527 0.42751 0.82219 1.00000
  V1 V 0.15016 0.08935 0.13948 1.00000
  V2 V 0.84984 0.91065 0.86052 1.00000
  P1 P 0.13938 0.22583 0.55305 1.00000
  P2 P 0.33664 0.88862 0.78109 1.00000
  P3 P 0.34666 0.44892 0.79514 1.00000
  P4 P 0.65334 0.55108 0.20486 1.00000
  P5 P 0.66336 0.11138 0.21891 1.00000
  P6 P 0.86062 0.77417 0.44695 1.00000
  O1 O 0.04769 0.80002 0.32014 1.00000
  O2 O 0.11850 0.28044 0.34652 1.00000
  O3 O 0.16975 0.89884 0.92945 1.00000
  O4 O 0.18103 0.37931 0.94342 1.00000
  O5 O 0.26953 0.02610 0.58950 1.00000
  O6 O 0.28566 0.38769 0.60358 1.00000
  O7 O 0.32117 0.68308 0.71907 1.00000
  O8 O 0.44248 0.60334 0.16871 1.00000
  O9 O 0.45713 0.05886 0.18355 1.00000
  O10 O 0.54287 0.94114 0.81645 1.00000
  O11 O 0.55752 0.39666 0.83129 1.00000
  O12 O 0.67883 0.31692 0.28093 1.00000
  O13 O 0.71434 0.61231 0.39642 1.00000
  O14 O 0.73047 0.97390 0.41050 1.00000
  O15 O 0.81897 0.62069 0.05658 1.00000
  O16 O 0.83025 0.10116 0.07055 1.00000
  O17 O 0.88150 0.71956 0.65348 1.00000
  O18 O 0.95231 0.19998 0.67986 1.00000

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