V6O5F19

Alexandria ALEX

Alex-ID: agm005228658 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V6O5F19

Alex-ID

agm005228658

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

433.66

Å³

晶胞参数 a

5.3751

晶胞参数 b

5.5395

晶胞参数 c

14.8367

α 角

100.94

β 角

89.92

γ 角

91.04

组成

元素组成（原子分数）

组成信息

化学式

V6O5F19

6.00 · 20.0%

5.00 · 16.7%

19.00 · 63.3%

能量与稳定性

凸包上方能量

0.0252

eV/atom

形成能

-2.7566

eV/atom

校正后总能量

-189.1897

原始总能量

-175.5863

电子结构

间接带隙

2.0663

直接带隙

2.2054

费米能级态密度

0.0000

总磁矩

1.0000

μB

其他信息

原型 ID

A5B6C19_2_spg1

分解产物

VF4 VOF3

计算时间

2023-05-15 06:41:57.108711

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: agm005228658).

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 agm005228658
data_agm005228658
_cell_length_a     5.37508
_cell_length_b     5.53949
_cell_length_c     14.83675
_cell_angle_alpha  100.94399
_cell_angle_beta   89.91869
_cell_angle_gamma  91.03817
_cell_volume       433.66008
_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 0.95113 0.05084 0.99404 1.00000
  V2 V 0.58241 0.80048 0.66091 1.00000
  V3 V 0.97868 0.64264 0.33261 1.00000
  V4 V 0.44768 0.55321 0.00531 1.00000
  V5 V 0.07898 0.35949 0.67253 1.00000
  V6 V 0.45772 0.12109 0.33720 1.00000
  O1 O 0.25758 0.91075 0.35847 1.00000
  O2 O 0.23678 0.75757 0.03142 1.00000
  O3 O 0.76468 0.25139 0.96776 1.00000
  O4 O 0.30729 0.56689 0.69130 1.00000
  O5 O 0.80721 0.59863 0.64469 1.00000
  F1 F 0.22351 0.39064 0.35224 1.00000
  F2 F 0.24602 0.26488 0.02234 1.00000
  F3 F 0.72396 0.40733 0.30802 1.00000
  F4 F 0.08708 0.92153 0.88709 1.00000
  F5 F 0.42296 0.75822 0.55431 1.00000
  F6 F 0.07519 0.61233 0.21709 1.00000
  F7 F 0.58320 0.90410 0.78119 1.00000
  F8 F 0.92462 0.71636 0.45205 1.00000
  F9 F 0.59181 0.54636 0.11218 1.00000
  F10 F 0.23405 0.08685 0.69015 1.00000
  F11 F 0.73916 0.07689 0.64011 1.00000
  F12 F 0.74299 0.90750 0.31534 1.00000
  F13 F 0.40808 0.44867 0.88560 1.00000
  F14 F 0.07990 0.27278 0.55151 1.00000
  F15 F 0.42512 0.09266 0.21708 1.00000
  F16 F 0.91898 0.39723 0.77868 1.00000
  F17 F 0.57628 0.24154 0.44823 1.00000
  F18 F 0.90940 0.07316 0.11371 1.00000
  F19 F 0.71755 0.76799 0.97683 1.00000

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