Sr2LiV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005249349 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Sr2LiV2(Si2O7)2

Alex-ID

agm005249349

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

295.54

Å³

晶胞参数 a

7.1364

晶胞参数 b

5.5183

晶胞参数 c

7.6385

α 角

79.27

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr2LiV2(Si2O7)2

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.1285

eV/atom

形成能

-2.9841

eV/atom

校正后总能量

-183.2724

原始总能量

-170.0763

电子结构

间接带隙

0.5489

直接带隙

0.5695

费米能级态密度

-0.2677

总磁矩

3.0000

μB

其他信息

原型 ID

AB2C2D4E14_14_spg6

分解产物

LiV(SiO3)2 SrVSiO5 SrSiO3

计算时间

2023-05-09 09:29:31.717240

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: agm005249349).

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 agm005249349
data_agm005249349
_cell_length_a     7.13638
_cell_length_b     5.51828
_cell_length_c     7.63847
_cell_angle_alpha  79.26633
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.54393
_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
  Sr1 Sr 0.50000 0.91505 0.36546 1.00000
  Sr2 Sr 0.00000 0.07450 0.66860 1.00000
  Li1 Li 0.00000 0.56433 0.44755 1.00000
  V1 V 0.50000 0.05724 0.79298 1.00000
  V2 V 0.00000 0.98768 0.20430 1.00000
  Si1 Si 0.77084 0.55430 0.78600 1.00000
  Si2 Si 0.72740 0.46688 0.21317 1.00000
  Si3 Si 0.27260 0.46688 0.21317 1.00000
  Si4 Si 0.22916 0.55430 0.78600 1.00000
  O1 O 0.50000 0.45870 0.25576 1.00000
  O2 O 0.00000 0.57100 0.71183 1.00000
  O3 O 0.76290 0.50525 0.00025 1.00000
  O4 O 0.23710 0.50525 0.00025 1.00000
  O5 O 0.69179 0.31797 0.70997 1.00000
  O6 O 0.80710 0.20098 0.31404 1.00000
  O7 O 0.19550 0.69922 0.29666 1.00000
  O8 O 0.31354 0.82590 0.69807 1.00000
  O9 O 0.00000 0.99384 0.97154 1.00000
  O10 O 0.50000 0.99916 0.01234 1.00000
  O11 O 0.19290 0.20098 0.31404 1.00000
  O12 O 0.30821 0.31797 0.70997 1.00000
  O13 O 0.68646 0.82590 0.69807 1.00000
  O14 O 0.80450 0.69922 0.29666 1.00000

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