V6O5F19

Alexandria ALEX

Alex-ID: agm005237955 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V6O5F19

Alex-ID

agm005237955

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

435.86

Å³

晶胞参数 a

5.3865

晶胞参数 b

5.5404

晶胞参数 c

14.8640

α 角

79.34

β 角

89.77

γ 角

88.93

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

0.0248

eV/atom

形成能

-2.7569

eV/atom

校正后总能量

-189.1995

原始总能量

-175.5961

电子结构

间接带隙

2.0972

直接带隙

2.1993

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 07:34:21.374564

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: agm005237955).

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 agm005237955
data_agm005237955
_cell_length_a     5.38652
_cell_length_b     5.54040
_cell_length_c     14.86395
_cell_angle_alpha  79.33854
_cell_angle_beta   89.76853
_cell_angle_gamma  88.93300
_cell_volume       435.85885
_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 0.08205 0.97882 0.99445 1.00000
  V2 V 0.44679 0.78602 0.32759 1.00000
  V3 V 0.97714 0.68974 0.66771 1.00000
  V4 V 0.58568 0.52580 0.00538 1.00000
  V5 V 0.94929 0.27812 0.33904 1.00000
  V6 V 0.45598 0.21543 0.66320 1.00000
  O1 O 0.31305 0.79374 0.97599 1.00000
  O2 O 0.24017 0.60372 0.30174 1.00000
  O3 O 0.25277 0.44429 0.64239 1.00000
  O4 O 0.81315 0.70869 0.02081 1.00000
  O5 O 0.75893 0.05509 0.36486 1.00000
  F1 F 0.22619 0.95778 0.64890 1.00000
  F2 F 0.72672 0.90467 0.69221 1.00000
  F3 F 0.07956 0.94202 0.11524 1.00000
  F4 F 0.40953 0.76787 0.44716 1.00000
  F5 F 0.07061 0.60231 0.78320 1.00000
  F6 F 0.58850 0.90254 0.22093 1.00000
  F7 F 0.92438 0.73947 0.54846 1.00000
  F8 F 0.57988 0.54349 0.88550 1.00000
  F9 F 0.23260 0.27099 0.97820 1.00000
  F10 F 0.72142 0.54755 0.35566 1.00000
  F11 F 0.73845 0.41134 0.68402 1.00000
  F12 F 0.42825 0.46476 0.11197 1.00000
  F13 F 0.08558 0.29774 0.44594 1.00000
  F14 F 0.42677 0.12380 0.78311 1.00000
  F15 F 0.90873 0.37600 0.21960 1.00000
  F16 F 0.57363 0.20763 0.55227 1.00000
  F17 F 0.92551 0.04632 0.88783 1.00000
  F18 F 0.24050 0.08760 0.31118 1.00000
  F19 F 0.73820 0.22667 0.02546 1.00000

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