导航

HEAS Data Platform · 材料科学计算数据库

Ti3VO8

Alexandria ALEX

Alex-ID: agm005995644 · 空间群: C222 (#21)

基础信息

化学式
Ti3VO8
Alex-ID
agm005995644
元素数
3
位点数
12
空间群
C222 (#21)
晶系
orthorhombic
体积
141.35
ų
晶胞参数 a
5.2806
Å
晶胞参数 b
5.2806
Å
晶胞参数 c
5.7815
Å
α 角
90.00
°
β 角
90.00
°
γ 角
118.74
°

组成

元素组成(原子分数)
组成信息
化学式
Ti3VO8
Ti
3.00 · 25.0%
V
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0961
eV/atom
形成能
-3.1461
eV/atom
校正后总能量
-110.2220
eV
原始总能量
-102.9217
eV

电子结构

间接带隙
1.3807
eV
直接带隙
1.7033
eV
费米能级态密度
-0.0002
总磁矩
1.0000
μB

其他信息

原型 ID

AB3C8_11_spg21

分解产物

VO2 TiO2

计算时间

2023-09-12 04:34:23

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: agm005995644).

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 agm005995644
data_agm005995644
_cell_length_a     5.28058
_cell_length_b     5.28058
_cell_length_c     5.78145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.74421
_cell_volume       141.34742
_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
  Ti1 Ti 0.00000 0.50000 0.24443 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.75557 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  O1 O 0.71245 0.28755 0.50000 1.00000
  O2 O 0.72260 0.27740 0.00000 1.00000
  O3 O 0.70497 0.77479 0.75302 1.00000
  O4 O 0.77479 0.70497 0.24698 1.00000
  O5 O 0.22521 0.29503 0.24698 1.00000
  O6 O 0.29503 0.22521 0.75302 1.00000
  O7 O 0.27740 0.72260 0.00000 1.00000
  O8 O 0.28755 0.71245 0.50000 1.00000
获取直接链接