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LiV2Zn2(SiO5)2

Alexandria ALEX

Alex-ID: agm005241303 · 空间群: P-1 (#2)

基础信息

化学式
LiV2Zn2(SiO5)2
Alex-ID
agm005241303
元素数
5
位点数
17
空间群
P-1 (#2)
晶系
triclinic
体积
189.39
ų
晶胞参数 a
5.3216
Å
晶胞参数 b
5.4676
Å
晶胞参数 c
7.2589
Å
α 角
106.57
°
β 角
106.28
°
γ 角
97.24
°

组成

元素组成(原子分数)
组成信息
化学式
LiV2Zn2(SiO5)2
Li
1.00 · 5.9%
V
2.00 · 11.8%
Zn
2.00 · 11.8%
Si
2.00 · 11.8%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.0682
eV/atom
形成能
-2.5483
eV/atom
校正后总能量
-126.4567
eV
原始总能量
-116.0698
eV

电子结构

间接带隙
1.4146
eV
直接带隙
1.4626
eV
费米能级态密度
-0.0002
总磁矩
3.0000
μB

其他信息

原型 ID

AB2C2D2E10_30_spg2

分解产物

Zn2SiO4 LiV3Zn2O8 Li2ZnSiO4 V3O5 SiO2

计算时间

2023-05-07 11:24:22.229575

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: agm005241303).

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 agm005241303
data_agm005241303
_cell_length_a     5.32160
_cell_length_b     5.46763
_cell_length_c     7.25895
_cell_angle_alpha  106.56905
_cell_angle_beta   106.28176
_cell_angle_gamma  97.24171
_cell_volume       189.38733
_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 0.00000 0.50000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.26079 0.39728 0.82152 1.00000
  Zn2 Zn 0.73921 0.60272 0.17848 1.00000
  Si1 Si 0.82952 0.62517 0.74693 1.00000
  Si2 Si 0.17048 0.37483 0.25307 1.00000
  O1 O 0.63673 0.65888 0.89295 1.00000
  O2 O 0.74402 0.77451 0.58256 1.00000
  O3 O 0.36327 0.34112 0.10705 1.00000
  O4 O 0.25598 0.22549 0.41744 1.00000
  O5 O 0.17003 0.68917 0.35380 1.00000
  O6 O 0.85374 0.25914 0.10495 1.00000
  O7 O 0.82997 0.31083 0.64620 1.00000
  O8 O 0.14626 0.74086 0.89505 1.00000
  O9 O 0.60823 0.92748 0.26777 1.00000
  O10 O 0.39177 0.07252 0.73223 1.00000
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