V5BO9

Alexandria ALEX

Alex-ID: agm005238541 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

V5BO9

Alex-ID

agm005238541

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

411.88

Å³

晶胞参数 a

8.5670

晶胞参数 b

8.5670

晶胞参数 c

8.3735

α 角

90.00

β 角

90.00

γ 角

137.92

组成

元素组成（原子分数）

组成信息

化学式

V5BO9

10.00 · 33.3%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0537

eV/atom

形成能

-2.5119

eV/atom

校正后总能量

-269.1454

原始总能量

-239.6842

电子结构

间接带隙

1.4029

直接带隙

1.4586

费米能级态密度

-0.0006

总磁矩

20.0000

μB

其他信息

原型 ID

AB5C9_11_spg36

分解产物

VBO3 V2O3

计算时间

2023-05-12 16:28:37.041580

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: agm005238541).

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 agm005238541
data_agm005238541
_cell_length_a     8.56703
_cell_length_b     8.56703
_cell_length_c     8.37351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.91741
_cell_volume       411.88254
_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 0.36018 0.13629 0.49659 1.00000
  V2 V 0.69917 0.30083 0.83043 1.00000
  V3 V 0.74587 0.25413 0.17835 1.00000
  V4 V 0.55785 0.44215 0.19448 1.00000
  V5 V 0.86371 0.63982 0.49659 1.00000
  V6 V 0.13629 0.36018 0.99659 1.00000
  V7 V 0.44215 0.55785 0.69448 1.00000
  V8 V 0.30083 0.69917 0.33043 1.00000
  V9 V 0.25413 0.74587 0.67835 1.00000
  V10 V 0.63982 0.86371 0.99659 1.00000
  B1 B 0.98578 0.01422 0.72659 1.00000
  B2 B 0.01422 0.98578 0.22659 1.00000
  O1 O 0.24230 0.15091 0.28809 1.00000
  O2 O 0.44935 0.07182 0.69306 1.00000
  O3 O 0.80775 0.19225 0.94249 1.00000
  O4 O 0.95728 0.04272 0.10596 1.00000
  O5 O 0.66296 0.33704 0.35761 1.00000
  O6 O 0.54505 0.45495 0.57089 1.00000
  O7 O 0.64667 0.35333 0.04000 1.00000
  O8 O 0.15091 0.24230 0.78809 1.00000
  O9 O 0.92818 0.55065 0.69306 1.00000
  O10 O 0.07182 0.44935 0.19306 1.00000
  O11 O 0.84909 0.75770 0.28809 1.00000
  O12 O 0.45495 0.54505 0.07089 1.00000
  O13 O 0.35333 0.64667 0.54000 1.00000
  O14 O 0.19225 0.80775 0.44249 1.00000
  O15 O 0.04272 0.95728 0.60596 1.00000
  O16 O 0.33704 0.66296 0.85761 1.00000
  O17 O 0.55065 0.92818 0.19306 1.00000
  O18 O 0.75770 0.84909 0.78809 1.00000

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