TiV3O8

Alexandria ALEX

Alex-ID: agm005256401 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

TiV3O8

Alex-ID

agm005256401

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

291.02

Å³

晶胞参数 a

6.4354

晶胞参数 b

6.4354

晶胞参数 c

13.0388

α 角

73.95

β 角

73.95

γ 角

34.26

组成

元素组成（原子分数）

组成信息

化学式

TiV3O8

2.00 · 8.3%

6.00 · 25.0%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0152

eV/atom

形成能

-2.7042

eV/atom

校正后总能量

-214.7334

原始总能量

-193.4048

电子结构

间接带隙

0.8230

直接带隙

1.1517

费米能级态密度

-0.1156

总磁矩

6.0000

μB

其他信息

原型 ID

AB3C8_532_spg9

分解产物

VO2 TiO2

计算时间

2023-05-10 03:24:46.707890

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: agm005256401).

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 agm005256401
data_agm005256401
_cell_length_a     6.43538
_cell_length_b     6.43538
_cell_length_c     13.03878
_cell_angle_alpha  73.95336
_cell_angle_beta   73.95336
_cell_angle_gamma  34.26404
_cell_volume       291.02205
_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 0.69599 0.68813 0.35864 1.00000
  Ti2 Ti 0.68813 0.69599 0.85864 1.00000
  V1 V 0.44283 0.35405 0.34755 1.00000
  V2 V 0.60652 0.59320 0.64927 1.00000
  V3 V 0.30253 0.29742 0.63794 1.00000
  V4 V 0.35405 0.44283 0.84755 1.00000
  V5 V 0.59320 0.60652 0.14927 1.00000
  V6 V 0.29742 0.30253 0.13794 1.00000
  O1 O 0.13764 0.14301 0.14630 1.00000
  O2 O 0.14301 0.13764 0.64630 1.00000
  O3 O 0.24143 0.23663 0.32679 1.00000
  O4 O 0.23663 0.24143 0.82679 1.00000
  O5 O 0.36632 0.36820 0.00340 1.00000
  O6 O 0.36820 0.36632 0.50340 1.00000
  O7 O 0.44678 0.44268 0.18693 1.00000
  O8 O 0.44268 0.44678 0.68693 1.00000
  O9 O 0.55386 0.56204 0.31785 1.00000
  O10 O 0.56204 0.55386 0.81785 1.00000
  O11 O 0.64079 0.63416 0.49846 1.00000
  O12 O 0.63416 0.64079 0.99846 1.00000
  O13 O 0.75664 0.76065 0.17474 1.00000
  O14 O 0.76065 0.75664 0.67474 1.00000
  O15 O 0.87197 0.86548 0.35189 1.00000
  O16 O 0.86548 0.87197 0.85189 1.00000

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