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Li3V4CuO12

Alexandria ALEX

Alex-ID: agm003282136 · 空间群: C2 (#5)

基础信息

化学式
Li3V4CuO12
Alex-ID
agm003282136
元素数
4
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
311.26
ų
晶胞参数 a
5.7251
Å
晶胞参数 b
7.9082
Å
晶胞参数 c
7.9082
Å
α 角
91.08
°
β 角
69.76
°
γ 角
69.76
°

组成

元素组成(原子分数)
组成信息
化学式
Li3V4CuO12
Li
3.00 · 15.0%
V
4.00 · 20.0%
Cu
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0100
eV/atom
形成能
-2.2853
eV/atom
校正后总能量
-151.5808
eV
原始总能量
-136.4253
eV

电子结构

间接带隙
0.9449
eV
直接带隙
0.9512
eV
费米能级态密度
-0.0707
总磁矩
0.0730
μB

其他信息

原型 ID

AB3C4D12_113_spg5

分解产物

LiV2O5 LiVO3 CuO

计算时间

2022-05-30 17:56:57.206719

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: agm003282136).

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 agm003282136
data_agm003282136
_cell_length_a     5.72510
_cell_length_b     7.90815
_cell_length_c     7.90815
_cell_angle_alpha  91.07984
_cell_angle_beta   69.75883
_cell_angle_gamma  69.75883
_cell_volume       311.25700
_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 0.79227 0.20773 1.00000
  Li2 Li 0.50000 0.78725 0.21275 1.00000
  Li3 Li 0.00000 0.21293 0.78707 1.00000
  V1 V 0.99021 0.37328 0.19388 1.00000
  V2 V 0.48973 0.19433 0.37231 1.00000
  V3 V 0.00979 0.80612 0.62672 1.00000
  V4 V 0.51027 0.62769 0.80567 1.00000
  Cu1 Cu 0.50000 0.20442 0.79558 1.00000
  O1 O 0.14125 0.24727 0.98036 1.00000
  O2 O 0.85964 0.59699 0.17997 1.00000
  O3 O 0.63631 0.98277 0.25003 1.00000
  O4 O 0.22951 0.33693 0.30215 1.00000
  O5 O 0.14036 0.82003 0.40301 1.00000
  O6 O 0.73164 0.30094 0.33411 1.00000
  O7 O 0.77049 0.69785 0.66307 1.00000
  O8 O 0.35797 0.18259 0.59915 1.00000
  O9 O 0.26836 0.66589 0.69906 1.00000
  O10 O 0.85875 0.01964 0.75273 1.00000
  O11 O 0.64203 0.40085 0.81741 1.00000
  O12 O 0.36369 0.74997 0.01723 1.00000
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