V3OF11

Alexandria ALEX

Alex-ID: agm005276946 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

V3OF11

Alex-ID

agm005276946

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

425.01

Å³

晶胞参数 a

5.2633

晶胞参数 b

5.4608

晶胞参数 c

15.0295

α 角

79.70

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

V3OF11

6.00 · 20.0%

2.00 · 6.7%

22.00 · 73.3%

能量与稳定性

凸包上方能量

0.0134

eV/atom

形成能

-2.9119

eV/atom

校正后总能量

-183.2375

原始总能量

-171.7409

电子结构

间接带隙

2.1888

直接带隙

2.2173

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB3C11_3_spg1

分解产物

VF4 VOF3

计算时间

2023-05-15 09:24:39.661698

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: agm005276946).

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 agm005276946
data_agm005276946
_cell_length_a     5.26327
_cell_length_b     5.46077
_cell_length_c     15.02949
_cell_angle_alpha  79.70090
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       425.01048
_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 0.46841 0.36876 0.66970 1.00000
  V2 V 0.00824 0.24997 0.00003 1.00000
  V3 V 0.48600 0.10300 0.33470 1.00000
  V4 V 0.98600 0.89700 0.66530 1.00000
  V5 V 0.50824 0.75003 0.99997 1.00000
  V6 V 0.96841 0.63124 0.33030 1.00000
  O1 O 0.78569 0.87979 0.30999 1.00000
  O2 O 0.28569 0.12021 0.69001 1.00000
  F1 F 0.70772 0.39933 0.30748 1.00000
  F2 F 0.77351 0.20377 0.64048 1.00000
  F3 F 0.20710 0.29264 0.35826 1.00000
  F4 F 0.59595 0.37554 0.77832 1.00000
  F5 F 0.92584 0.20813 0.11566 1.00000
  F6 F 0.59450 0.04313 0.44775 1.00000
  F7 F 0.09208 0.29093 0.88453 1.00000
  F8 F 0.42031 0.12801 0.21812 1.00000
  F9 F 0.09450 0.95687 0.55225 1.00000
  F10 F 0.70500 0.06137 0.97656 1.00000
  F11 F 0.70710 0.70736 0.64174 1.00000
  F12 F 0.20500 0.93863 0.02344 1.00000
  F13 F 0.27351 0.79623 0.35952 1.00000
  F14 F 0.92031 0.87199 0.78188 1.00000
  F15 F 0.59208 0.70907 0.11547 1.00000
  F16 F 0.91796 0.52960 0.44735 1.00000
  F17 F 0.42584 0.79187 0.88434 1.00000
  F18 F 0.09595 0.62446 0.22168 1.00000
  F19 F 0.41796 0.47040 0.55265 1.00000
  F20 F 0.81167 0.56087 0.97668 1.00000
  F21 F 0.20772 0.60067 0.69252 1.00000
  F22 F 0.31167 0.43913 0.02332 1.00000

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