V2Re2O11

Alexandria ALEX

Alex-ID: agm005256479 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

V2Re2O11

Alex-ID

agm005256479

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

478.69

Å³

晶胞参数 a

9.6680

晶胞参数 b

9.6680

晶胞参数 c

7.7403

α 角

90.00

β 角

90.00

γ 角

138.58

组成

元素组成（原子分数）

组成信息

化学式

V2Re2O11

4.00 · 13.3%

22.00 · 73.3%

能量与稳定性

凸包上方能量

0.0758

eV/atom

形成能

-2.1609

eV/atom

校正后总能量

-260.1754

原始总能量

-237.9970

电子结构

间接带隙

0.4810

直接带隙

0.4901

费米能级态密度

0.4021

总磁矩

4.0000

μB

其他信息

原型 ID

A2B2C11_36_spg36

分解产物

VRe2O9 VO2

计算时间

2023-05-14 18:03:01.962271

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: agm005256479).

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 agm005256479
data_agm005256479
_cell_length_a     9.66803
_cell_length_b     9.66803
_cell_length_c     7.74029
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.57539
_cell_volume       478.68614
_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 0.70290 0.29710 0.14615 1.00000
  V2 V 0.29710 0.70290 0.64615 1.00000
  V3 V 0.50656 0.49344 0.13503 1.00000
  V4 V 0.49344 0.50656 0.63503 1.00000
  Re1 Re 0.05571 0.94429 0.58016 1.00000
  Re2 Re 0.94429 0.05571 0.08016 1.00000
  Re3 Re 0.28981 0.71019 0.13808 1.00000
  Re4 Re 0.71019 0.28981 0.63808 1.00000
  O1 O 0.50370 0.49630 0.35244 1.00000
  O2 O 0.49630 0.50370 0.85244 1.00000
  O3 O 0.87847 0.12153 0.24232 1.00000
  O4 O 0.12153 0.87847 0.74232 1.00000
  O5 O 0.60885 0.39115 0.09407 1.00000
  O6 O 0.39115 0.60885 0.59407 1.00000
  O7 O 0.28400 0.71600 0.36441 1.00000
  O8 O 0.71600 0.28400 0.86441 1.00000
  O9 O 0.10131 0.89869 0.38383 1.00000
  O10 O 0.89869 0.10131 0.88383 1.00000
  O11 O 0.28710 0.71290 0.86536 1.00000
  O12 O 0.71290 0.28710 0.36536 1.00000
  O13 O 0.38721 0.61279 0.11679 1.00000
  O14 O 0.61279 0.38721 0.61679 1.00000
  O15 O 0.01214 0.51981 0.10616 1.00000
  O16 O 0.48019 0.98786 0.10616 1.00000
  O17 O 0.98786 0.48019 0.60616 1.00000
  O18 O 0.51981 0.01214 0.60616 1.00000
  O19 O 0.79214 0.78875 0.09752 1.00000
  O20 O 0.21125 0.20786 0.09752 1.00000
  O21 O 0.20786 0.21125 0.59752 1.00000
  O22 O 0.78875 0.79214 0.59752 1.00000

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