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LiVSnO4

Alexandria ALEX

Alex-ID: agm005230101 · 空间群: P4_322 (#95)

Alexandria Database API

基础信息

化学式
LiVSnO4
Alex-ID
agm005230101
元素数
4
位点数
28
空间群
P4_322 (#95)
晶系
tetragonal
体积
324.65
ų
晶胞参数 a
6.0811
Å
晶胞参数 b
6.0811
Å
晶胞参数 c
8.7791
Å
α 角
90.00
°
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
LiVSnO4
Li
4.00 · 14.3%
V
4.00 · 14.3%
Sn
4.00 · 14.3%
O
16.00 · 57.1%

能量与稳定性

凸包上方能量
0.0765
eV/atom
形成能
-2.2450
eV/atom
校正后总能量
-202.3334
eV
原始总能量
-184.3688
eV

电子结构

间接带隙
0.5803
eV
直接带隙
0.5803
eV
费米能级态密度
-0.4070
总磁矩
8.0000
μB

其他信息

原型 ID

ABCD4_11_spg95

分解产物

LiVSnO4

计算时间

2023-05-11 15:50:45.074042

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: agm005230101).

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 agm005230101
data_agm005230101
_cell_length_a     6.08107
_cell_length_b     6.08107
_cell_length_c     8.77913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.64679
_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 0.23411 0.00000 1.00000
  Li2 Li 0.00000 0.76589 0.50000 1.00000
  Li3 Li 0.23411 0.00000 0.25000 1.00000
  Li4 Li 0.76589 0.00000 0.75000 1.00000
  V1 V 0.24003 0.50000 0.25000 1.00000
  V2 V 0.50000 0.24003 0.00000 1.00000
  V3 V 0.50000 0.75997 0.50000 1.00000
  V4 V 0.75997 0.50000 0.75000 1.00000
  Sn1 Sn 0.25248 0.25248 0.62500 1.00000
  Sn2 Sn 0.25248 0.74752 0.87500 1.00000
  Sn3 Sn 0.74752 0.25248 0.37500 1.00000
  Sn4 Sn 0.74752 0.74752 0.12500 1.00000
  O1 O 0.01663 0.26063 0.24860 1.00000
  O2 O 0.01663 0.73937 0.25140 1.00000
  O3 O 0.26063 0.01663 0.00140 1.00000
  O4 O 0.26063 0.98337 0.49860 1.00000
  O5 O 0.26216 0.48284 0.01235 1.00000
  O6 O 0.26216 0.51716 0.48765 1.00000
  O7 O 0.48284 0.26216 0.23765 1.00000
  O8 O 0.48284 0.73784 0.26235 1.00000
  O9 O 0.51716 0.26216 0.76235 1.00000
  O10 O 0.51716 0.73784 0.73765 1.00000
  O11 O 0.73784 0.51716 0.51235 1.00000
  O12 O 0.73784 0.48284 0.98765 1.00000
  O13 O 0.73937 0.01663 0.99860 1.00000
  O14 O 0.73937 0.98337 0.50140 1.00000
  O15 O 0.98337 0.26063 0.75140 1.00000
  O16 O 0.98337 0.73937 0.74860 1.00000
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