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Li3V5O10

Alexandria ALEX

Alex-ID: agm003282011 · 空间群: P-1 (#2)

基础信息

化学式
Li3V5O10
Alex-ID
agm003282011
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
192.34
ų
晶胞参数 a
5.1726
Å
晶胞参数 b
5.1930
Å
晶胞参数 c
7.8649
Å
α 角
74.46
°
β 角
73.44
°
γ 角
76.65
°

组成

元素组成(原子分数)
组成信息
化学式
Li3V5O10
Li
3.00 · 16.7%
V
5.00 · 27.8%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0483
eV/atom
形成能
-2.4489
eV/atom
校正后总能量
-144.9964
eV
原始总能量
-129.5635
eV

电子结构

间接带隙
1.2796
eV
直接带隙
1.3644
eV
费米能级态密度
-0.0010
总磁矩
8.0000
μB

其他信息

原型 ID

A3B5C10_24_spg2

分解产物

Li3VO4 V2O3

计算时间

2022-01-14 02:37:06

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: agm003282011).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003282011
data_agm003282011
_cell_length_a     5.17256
_cell_length_b     5.19301
_cell_length_c     7.86489
_cell_angle_alpha  74.45794
_cell_angle_beta   73.43991
_cell_angle_gamma  76.65016
_cell_volume       192.34199
_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 0.50000 0.50000 1.00000
  Li2 Li 0.52418 0.80476 0.39033 1.00000
  Li3 Li 0.47582 0.19524 0.60967 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.01892 0.88010 0.68808 1.00000
  V3 V 0.98108 0.11990 0.31192 1.00000
  V4 V 0.96295 0.30771 0.90143 1.00000
  V5 V 0.03705 0.69229 0.09857 1.00000
  O1 O 0.22340 0.95674 0.85946 1.00000
  O2 O 0.77660 0.04326 0.14054 1.00000
  O3 O 0.78957 0.89417 0.51871 1.00000
  O4 O 0.21043 0.10583 0.48129 1.00000
  O5 O 0.78564 0.67706 0.94077 1.00000
  O6 O 0.21436 0.32294 0.05923 1.00000
  O7 O 0.25884 0.80318 0.22726 1.00000
  O8 O 0.74116 0.19682 0.77274 1.00000
  O9 O 0.19141 0.54267 0.66994 1.00000
  O10 O 0.80859 0.45733 0.33006 1.00000
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