ThV3O9

Alexandria ALEX

Alex-ID: agm006013671 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

ThV3O9

Alex-ID

agm006013671

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

425.49

Å³

晶胞参数 a

7.5808

晶胞参数 b

7.5808

晶胞参数 c

7.7202

α 角

90.00

β 角

90.00

γ 角

106.46

组成

元素组成（原子分数）

组成信息

化学式

ThV3O9

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.1014

eV/atom

形成能

-2.7659

eV/atom

校正后总能量

-230.7164

原始总能量

-207.9831

电子结构

间接带隙

0.6051

直接带隙

0.6051

费米能级态密度

-0.3883

总磁矩

2.0000

μB

其他信息

原型 ID

AB3C9_402_spg20

分解产物

VO2 ThV2O7

计算时间

2023-08-10 08:13:56.931357

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: agm006013671).

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 agm006013671
data_agm006013671
_cell_length_a     7.58081
_cell_length_b     7.58081
_cell_length_c     7.72022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.46076
_cell_volume       425.48683
_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
  Th1 Th 0.61355 0.61355 0.00000 1.00000
  Th2 Th 0.38645 0.38645 0.50000 1.00000
  V1 V 0.15508 0.78322 0.02789 1.00000
  V2 V 0.84492 0.21678 0.52789 1.00000
  V3 V 0.78322 0.15508 0.97211 1.00000
  V4 V 0.21678 0.84492 0.47211 1.00000
  V5 V 0.24486 0.24486 0.00000 1.00000
  V6 V 0.75514 0.75514 0.50000 1.00000
  O1 O 0.24131 0.01925 0.94273 1.00000
  O2 O 0.75869 0.98075 0.44273 1.00000
  O3 O 0.01925 0.24131 0.05727 1.00000
  O4 O 0.98075 0.75869 0.55727 1.00000
  O5 O 0.34576 0.37296 0.82009 1.00000
  O6 O 0.65424 0.62704 0.32009 1.00000
  O7 O 0.37296 0.34576 0.17991 1.00000
  O8 O 0.62704 0.65424 0.67991 1.00000
  O9 O 0.33567 0.68644 0.50004 1.00000
  O10 O 0.66433 0.31356 0.00004 1.00000
  O11 O 0.68644 0.33567 0.49996 1.00000
  O12 O 0.31356 0.66433 0.99996 1.00000
  O13 O 0.31786 0.07393 0.53330 1.00000
  O14 O 0.68214 0.92607 0.03330 1.00000
  O15 O 0.07393 0.31786 0.46670 1.00000
  O16 O 0.92607 0.68214 0.96670 1.00000
  O17 O 0.15796 0.84204 0.25000 1.00000
  O18 O 0.84204 0.15796 0.75000 1.00000

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