Li4V3Cu3(WO8)2

Alexandria ALEX

Alex-ID: agm005228049 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li4V3Cu3(WO8)2

Alex-ID

agm005228049

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

304.95

Å³

晶胞参数 a

5.9195

晶胞参数 b

5.9977

晶胞参数 c

9.9217

α 角

92.35

β 角

89.90

γ 角

119.93

组成

元素组成（原子分数）

组成信息

化学式

Li4V3Cu3(WO8)2

4.00 · 14.3%

3.00 · 10.7%

2.00 · 7.1%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0711

eV/atom

形成能

-2.0304

eV/atom

校正后总能量

-209.5799

原始总能量

-184.5953

电子结构

间接带隙

0.0000

直接带隙

0.0698

费米能级态密度

4.5407

总磁矩

6.0264

μB

其他信息

原型 ID

A2B3C3D4E16_0_spg8

分解产物

LiVO3 Li3VO4 WO3 CuO Cu

计算时间

2023-05-11 13:01:54.508780

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: agm005228049).

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 agm005228049
data_agm005228049
_cell_length_a     5.91946
_cell_length_b     5.99774
_cell_length_c     9.92175
_cell_angle_alpha  92.34996
_cell_angle_beta   89.90202
_cell_angle_gamma  119.93112
_cell_volume       304.94578
_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 0.65563 0.33086 0.08945 1.00000
  Li2 Li 0.99451 0.98590 0.01131 1.00000
  Li3 Li 0.00703 0.00185 0.52035 1.00000
  Li4 Li 0.34940 0.69470 0.59158 1.00000
  V1 V 0.82779 0.65159 0.77376 1.00000
  V2 V 0.65525 0.82174 0.28515 1.00000
  V3 V 0.16263 0.81408 0.27862 1.00000
  Cu1 Cu 0.82778 0.16849 0.79149 1.00000
  Cu2 Cu 0.34212 0.16282 0.79180 1.00000
  Cu3 Cu 0.16720 0.33721 0.29271 1.00000
  W1 W 0.67120 0.33574 0.51098 1.00000
  W2 W 0.32456 0.65209 0.01030 1.00000
  O1 O 0.82842 0.16118 0.41575 1.00000
  O2 O 0.54179 0.06678 0.64366 1.00000
  O3 O 0.67999 0.36078 0.88037 1.00000
  O4 O 0.99462 0.98852 0.71260 1.00000
  O5 O 0.00619 0.99016 0.20239 1.00000
  O6 O 0.34517 0.15610 0.41696 1.00000
  O7 O 0.98057 0.52763 0.63823 1.00000
  O8 O 0.55050 0.52387 0.63505 1.00000
  O9 O 0.15411 0.32192 0.92672 1.00000
  O10 O 0.83090 0.64942 0.39746 1.00000
  O11 O 0.48288 0.52859 0.15246 1.00000
  O12 O 0.02753 0.53565 0.14721 1.00000
  O13 O 0.32638 0.68738 0.38953 1.00000
  O14 O 0.64080 0.79202 0.91692 1.00000
  O15 O 0.46932 0.95677 0.15571 1.00000
  O16 O 0.15602 0.79615 0.91363 1.00000

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