VTeO4

Alexandria ALEX

Alex-ID: agm005758094 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

VTeO4

Alex-ID

agm005758094

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

158.15

Å³

晶胞参数 a

5.5098

晶胞参数 b

5.7447

晶胞参数 c

6.3591

α 角

107.35

β 角

123.07

γ 角

89.25

组成

元素组成（原子分数）

组成信息

化学式

VTeO4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1232

eV/atom

形成能

-1.8741

eV/atom

校正后总能量

-86.6752

原始总能量

-77.6928

电子结构

间接带隙

1.5173

直接带隙

1.6200

费米能级态密度

0.0000

总磁矩

1.9998

μB

其他信息

原型 ID

ABC4_995_spg2

分解产物

VTeO4

计算时间

2023-07-31 01:21:24.492745

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: agm005758094).

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 agm005758094
data_agm005758094
_cell_length_a     5.50981
_cell_length_b     5.74468
_cell_length_c     6.35906
_cell_angle_alpha  107.34964
_cell_angle_beta   123.07301
_cell_angle_gamma  89.25415
_cell_volume       158.14671
_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
  V1 V 0.74711 0.34585 0.01396 1.00000
  V2 V 0.27095 0.64873 0.00306 1.00000
  Te1 Te 0.05521 0.00645 0.48383 1.00000
  Te2 Te 0.60312 0.58955 0.56214 1.00000
  O1 O 0.86816 0.38796 0.77611 1.00000
  O2 O 0.52144 0.41754 0.20495 1.00000
  O3 O 0.02546 0.69831 0.22980 1.00000
  O4 O 0.42313 0.49575 0.80776 1.00000
  O5 O 0.98642 0.78006 0.71202 1.00000
  O6 O 0.51387 0.90757 0.25097 1.00000
  O7 O 0.00672 0.19698 0.23187 1.00000
  O8 O 0.47840 0.02526 0.72352 1.00000

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