Li2V(CO3)3

Alexandria ALEX

Alex-ID: agm005259261 · 空间群: Ama2 (#40)

Alexandria Database API

基础信息

化学式

Li2V(CO3)3

Alex-ID

agm005259261

元素数

位点数

空间群

Ama2 (#40)

晶系

orthorhombic

体积

428.46

Å³

晶胞参数 a

6.6553

晶胞参数 b

6.6553

晶胞参数 c

9.6864

α 角

90.00

β 角

90.00

γ 角

92.98

组成

元素组成（原子分数）

组成信息

化学式

Li2V(CO3)3

4.00 · 13.3%

2.00 · 6.7%

6.00 · 20.0%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0491

eV/atom

形成能

-2.0496

eV/atom

校正后总能量

-231.9729

原始总能量

-215.9677

电子结构

间接带隙

2.4639

直接带隙

2.4639

费米能级态密度

0.0000

总磁矩

1.9985

μB

其他信息

原型 ID

AB2C3D9_114_spg40

分解产物

LiV2O5 LiV(CO3)2 Li2CO3 CO2

计算时间

2023-05-14 06:29:07.493507

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: agm005259261).

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 agm005259261
data_agm005259261
_cell_length_a     6.65534
_cell_length_b     6.65534
_cell_length_c     9.68640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.98267
_cell_volume       428.46371
_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 0.40614 0.36780 0.25000 1.00000
  Li2 Li 0.75393 0.13966 0.25000 1.00000
  Li3 Li 0.13966 0.75393 0.75000 1.00000
  Li4 Li 0.36780 0.40614 0.75000 1.00000
  V1 V 0.06280 0.65882 0.25000 1.00000
  V2 V 0.65882 0.06280 0.75000 1.00000
  C1 C 0.17929 0.59276 0.01841 1.00000
  C2 C 0.69894 0.68733 0.25000 1.00000
  C3 C 0.17929 0.59276 0.48159 1.00000
  C4 C 0.59276 0.17929 0.51841 1.00000
  C5 C 0.68733 0.69894 0.75000 1.00000
  C6 C 0.59276 0.17929 0.98159 1.00000
  O1 O 0.12608 0.76930 0.06961 1.00000
  O2 O 0.56577 0.21513 0.10589 1.00000
  O3 O 0.17968 0.45690 0.11688 1.00000
  O4 O 0.51316 0.67511 0.25000 1.00000
  O5 O 0.80846 0.52007 0.25000 1.00000
  O6 O 0.82080 0.84935 0.25000 1.00000
  O7 O 0.17968 0.45690 0.38312 1.00000
  O8 O 0.56577 0.21513 0.39411 1.00000
  O9 O 0.12608 0.76930 0.43039 1.00000
  O10 O 0.76930 0.12608 0.56961 1.00000
  O11 O 0.21513 0.56577 0.60589 1.00000
  O12 O 0.45690 0.17968 0.61688 1.00000
  O13 O 0.52007 0.80846 0.75000 1.00000
  O14 O 0.67511 0.51316 0.75000 1.00000
  O15 O 0.84935 0.82080 0.75000 1.00000
  O16 O 0.45690 0.17968 0.88312 1.00000
  O17 O 0.21513 0.56577 0.89411 1.00000
  O18 O 0.76930 0.12608 0.93039 1.00000

获取直接链接