V3OF11

Alexandria ALEX

Alex-ID: agm005262818 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V3OF11

Alex-ID

agm005262818

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

425.10

Å³

晶胞参数 a

5.2711

晶胞参数 b

5.4649

晶胞参数 c

15.0007

α 角

100.33

β 角

89.88

γ 角

90.34

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

-2.9120

eV/atom

校正后总能量

-183.2401

原始总能量

-171.7435

电子结构

间接带隙

2.1834

直接带隙

2.1967

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 10:13:06.443714

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: agm005262818).

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 agm005262818
data_agm005262818
_cell_length_a     5.27107
_cell_length_b     5.46493
_cell_length_c     15.00073
_cell_angle_alpha  100.33106
_cell_angle_beta   89.88442
_cell_angle_gamma  90.33807
_cell_volume       425.09906
_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 0.99333 0.00361 0.00012 1.00000
  V2 V 0.53151 0.12410 0.33046 1.00000
  V3 V 0.01381 0.32109 0.66727 1.00000
  V4 V 0.49319 0.50368 0.00015 1.00000
  V5 V 0.01388 0.65285 0.33486 1.00000
  V6 V 0.53147 0.79222 0.66284 1.00000
  O1 O 0.71309 0.54448 0.64295 1.00000
  O2 O 0.71311 0.87638 0.31070 1.00000
  F1 F 0.79224 0.02473 0.64017 1.00000
  F2 F 0.69043 0.19442 0.97795 1.00000
  F3 F 0.29179 0.13294 0.69037 1.00000
  F4 F 0.91029 0.04407 0.11597 1.00000
  F5 F 0.58034 0.22810 0.44779 1.00000
  F6 F 0.90588 0.38264 0.78069 1.00000
  F7 F 0.40507 0.13019 0.22158 1.00000
  F8 F 0.07774 0.29756 0.55039 1.00000
  F9 F 0.41068 0.46208 0.88442 1.00000
  F10 F 0.79219 0.35635 0.30755 1.00000
  F11 F 0.79629 0.69265 0.97648 1.00000
  F12 F 0.19034 0.31446 0.02385 1.00000
  F13 F 0.29213 0.46459 0.35781 1.00000
  F14 F 0.22554 0.62877 0.69209 1.00000
  F15 F 0.57347 0.55003 0.11625 1.00000
  F16 F 0.90530 0.71371 0.44825 1.00000
  F17 F 0.57982 0.89560 0.78018 1.00000
  F18 F 0.07767 0.63000 0.21800 1.00000
  F19 F 0.40505 0.79977 0.55409 1.00000
  F20 F 0.07335 0.96414 0.88414 1.00000
  F21 F 0.29523 0.81426 0.02267 1.00000
  F22 F 0.22579 0.96052 0.35995 1.00000

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