TiV3O9

Alexandria ALEX

Alex-ID: agm005994634 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

TiV3O9

Alex-ID

agm005994634

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

426.65

Å³

晶胞参数 a

7.0837

晶胞参数 b

8.0503

晶胞参数 c

9.1157

α 角

73.97

β 角

67.14

γ 角

63.90

组成

元素组成（原子分数）

组成信息

化学式

TiV3O9

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0469

eV/atom

形成能

-2.5952

eV/atom

校正后总能量

-227.2246

原始总能量

-204.4914

电子结构

间接带隙

0.7820

直接带隙

0.9567

费米能级态密度

-0.2139

总磁矩

2.0000

μB

其他信息

原型 ID

AB3C9_33_spg9

分解产物

TiV2O7 VO2

计算时间

2023-08-10 09:11:55.488047

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: agm005994634).

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 agm005994634
data_agm005994634
_cell_length_a     7.08375
_cell_length_b     8.05032
_cell_length_c     9.11573
_cell_angle_alpha  73.96802
_cell_angle_beta   67.13598
_cell_angle_gamma  63.89824
_cell_volume       426.65064
_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 0.00947 0.49911 0.99216 1.00000
  Ti2 Ti 0.49926 0.99911 0.49216 1.00000
  V1 V 0.77923 0.57051 0.68037 1.00000
  V2 V 0.96989 0.07051 0.18037 1.00000
  V3 V 0.01873 0.93951 0.81864 1.00000
  V4 V 0.22311 0.43951 0.31864 1.00000
  V5 V 0.53615 0.24564 0.74030 1.00000
  V6 V 0.47791 0.74564 0.24030 1.00000
  O1 O 0.34493 0.20037 0.34609 1.00000
  O2 O 0.10861 0.70037 0.84609 1.00000
  O3 O 0.29604 0.31265 0.89890 1.00000
  O4 O 0.49241 0.81265 0.39890 1.00000
  O5 O 0.19586 0.01534 0.65416 1.00000
  O6 O 0.13464 0.51534 0.15416 1.00000
  O7 O 0.72809 0.69856 0.09209 1.00000
  O8 O 0.48126 0.19856 0.59209 1.00000
  O9 O 0.78197 0.98938 0.34371 1.00000
  O10 O 0.88494 0.48938 0.84371 1.00000
  O11 O 0.62316 0.80716 0.64765 1.00000
  O12 O 0.92203 0.30716 0.14765 1.00000
  O13 O 0.41840 0.53963 0.29822 1.00000
  O14 O 0.74374 0.03963 0.79822 1.00000
  O15 O 0.63611 0.42400 0.67538 1.00000
  O16 O 0.26451 0.92400 0.17538 1.00000
  O17 O 0.98811 0.01564 0.99016 1.00000
  O18 O 0.00609 0.51564 0.49016 1.00000

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