V6O5F19

Alexandria ALEX

Alex-ID: agm005252283 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V6O5F19

Alex-ID

agm005252283

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

433.33

Å³

晶胞参数 a

5.3732

晶胞参数 b

5.5375

晶胞参数 c

14.8158

α 角

100.55

β 角

89.85

γ 角

90.80

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

0.0183

eV/atom

形成能

-2.7634

eV/atom

校正后总能量

-189.3952

原始总能量

-175.7918

电子结构

间接带隙

2.0629

直接带隙

2.2006

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 06:18:52.515003

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: agm005252283).

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 agm005252283
data_agm005252283
_cell_length_a     5.37315
_cell_length_b     5.53754
_cell_length_c     14.81576
_cell_angle_alpha  100.55178
_cell_angle_beta   89.84937
_cell_angle_gamma  90.80222
_cell_volume       433.33156
_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 0.01899 0.99223 0.00060 1.00000
  V2 V 0.52375 0.10574 0.33131 1.00000
  V3 V 0.97233 0.27480 0.66407 1.00000
  V4 V 0.54020 0.46315 0.99645 1.00000
  V5 V 0.97208 0.60913 0.33173 1.00000
  V6 V 0.52395 0.77195 0.66413 1.00000
  O1 O 0.78447 0.03235 0.64271 1.00000
  O2 O 0.73121 0.23050 0.97917 1.00000
  O3 O 0.78409 0.36671 0.31081 1.00000
  O4 O 0.70861 0.53283 0.64383 1.00000
  O5 O 0.70808 0.86650 0.31051 1.00000
  F1 F 0.25957 0.13887 0.69044 1.00000
  F2 F 0.91952 0.06257 0.11623 1.00000
  F3 F 0.57891 0.23552 0.44794 1.00000
  F4 F 0.91149 0.40031 0.78059 1.00000
  F5 F 0.42092 0.14205 0.22122 1.00000
  F6 F 0.07000 0.31259 0.55322 1.00000
  F7 F 0.41993 0.46248 0.88538 1.00000
  F8 F 0.78095 0.71152 0.97571 1.00000
  F9 F 0.24649 0.28546 0.02365 1.00000
  F10 F 0.25877 0.47351 0.35876 1.00000
  F11 F 0.23224 0.63475 0.69184 1.00000
  F12 F 0.57308 0.57509 0.11555 1.00000
  F13 F 0.91056 0.73728 0.44794 1.00000
  F14 F 0.57946 0.90370 0.78057 1.00000
  F15 F 0.06979 0.64403 0.22057 1.00000
  F16 F 0.42082 0.80569 0.55380 1.00000
  F17 F 0.07079 0.96903 0.88164 1.00000
  F18 F 0.27752 0.79105 0.02103 1.00000
  F19 F 0.23144 0.96862 0.35860 1.00000

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