V7(O2F3)3

Alexandria ALEX

Alex-ID: agm006222162 · 空间群: Aea2 (#41)

Alexandria Database API

基础信息

化学式

V7(O2F3)3

Alex-ID

agm006222162

元素数

位点数

空间群

Aea2 (#41)

晶系

orthorhombic

体积

911.73

Å³

晶胞参数 a

9.9628

晶胞参数 b

18.1302

晶胞参数 c

5.0982

α 角

81.92

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

V7(O2F3)3

28.00 · 31.8%

24.00 · 27.3%

36.00 · 40.9%

能量与稳定性

凸包上方能量

0.0824

eV/atom

形成能

-2.8156

eV/atom

校正后总能量

-673.2329

原始总能量

-609.2819

电子结构

间接带隙

0.1546

直接带隙

0.1546

费米能级态密度

0.9192

总磁矩

56.0000

μB

其他信息

原型 ID

A6B7C9_3_spg41

分解产物

VOF VF3

计算时间

2024-10-22 22:24:02

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: agm006222162).

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 agm006222162
data_agm006222162
_cell_length_a     9.96278
_cell_length_b     18.13020
_cell_length_c     5.09823
_cell_angle_alpha  81.91741
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       911.73113
_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 0.14913 0.07206 0.68594 1.00000
  V2 V 0.14846 0.92897 0.25573 1.00000
  V3 V 0.14739 0.34864 0.55910 1.00000
  V4 V 0.14202 0.65348 0.37876 1.00000
  V5 V 0.14427 0.49190 0.04671 1.00000
  V6 V 0.14957 0.21070 0.18392 1.00000
  V7 V 0.14811 0.79095 0.89162 1.00000
  V8 V 0.35043 0.78930 0.39461 1.00000
  V9 V 0.35189 0.20905 0.68256 1.00000
  V10 V 0.35573 0.50810 0.53861 1.00000
  V11 V 0.35798 0.34652 0.03224 1.00000
  V12 V 0.35261 0.65136 0.90773 1.00000
  V13 V 0.35087 0.92794 0.75799 1.00000
  V14 V 0.35154 0.07103 0.18469 1.00000
  V15 V 0.64846 0.07103 0.68469 1.00000
  V16 V 0.64913 0.92794 0.25799 1.00000
  V17 V 0.64202 0.34652 0.53224 1.00000
  V18 V 0.64739 0.65136 0.40773 1.00000
  V19 V 0.64427 0.50810 0.03861 1.00000
  V20 V 0.64957 0.78930 0.89461 1.00000
  V21 V 0.64811 0.20905 0.18256 1.00000
  V22 V 0.85189 0.79095 0.39162 1.00000
  V23 V 0.85043 0.21070 0.68392 1.00000
  V24 V 0.85573 0.49190 0.54671 1.00000
  V25 V 0.85798 0.65348 0.87876 1.00000
  V26 V 0.85261 0.34864 0.05910 1.00000
  V27 V 0.85087 0.07206 0.18594 1.00000
  V28 V 0.85154 0.92897 0.75573 1.00000
  O1 O 0.23647 0.42941 0.79195 1.00000
  O2 O 0.23008 0.14306 0.94101 1.00000
  O3 O 0.22924 0.85630 0.58197 1.00000
  O4 O 0.23150 0.28330 0.85907 1.00000
  O5 O 0.23266 0.71218 0.64630 1.00000
  O6 O 0.25000 0.00000 0.47005 1.00000
  O7 O 0.25000 0.00000 0.96797 1.00000
  O8 O 0.26734 0.28782 0.35849 1.00000
  O9 O 0.26850 0.71670 0.14237 1.00000
  O10 O 0.26992 0.85694 0.08407 1.00000
  O11 O 0.27076 0.14370 0.43827 1.00000
  O12 O 0.26353 0.57059 0.22136 1.00000
  O13 O 0.73647 0.57059 0.72136 1.00000
  O14 O 0.73008 0.85694 0.58407 1.00000
  O15 O 0.72924 0.14370 0.93827 1.00000
  O16 O 0.73150 0.71670 0.64237 1.00000
  O17 O 0.73266 0.28782 0.85849 1.00000
  O18 O 0.75000 0.00000 0.46797 1.00000
  O19 O 0.75000 0.00000 0.97005 1.00000
  O20 O 0.76850 0.28330 0.35907 1.00000
  O21 O 0.76734 0.71218 0.14630 1.00000
  O22 O 0.76992 0.14306 0.44101 1.00000
  O23 O 0.77076 0.85630 0.08197 1.00000
  O24 O 0.76353 0.42941 0.29195 1.00000
  F1 F 0.00309 0.00315 0.16484 1.00000
  F2 F 0.99691 0.00315 0.66484 1.00000
  F3 F 0.02603 0.12763 0.35316 1.00000
  F4 F 0.02794 0.87879 0.96442 1.00000
  F5 F 0.02928 0.25847 0.50623 1.00000
  F6 F 0.03449 0.75213 0.25144 1.00000
  F7 F 0.04565 0.38645 0.19556 1.00000
  F8 F 0.03311 0.62908 0.06153 1.00000
  F9 F 0.03526 0.50573 0.37967 1.00000
  F10 F 0.21698 0.57078 0.72957 1.00000
  F11 F 0.28302 0.42922 0.30036 1.00000
  F12 F 0.46474 0.49427 0.88540 1.00000
  F13 F 0.46689 0.37092 0.69061 1.00000
  F14 F 0.45435 0.61355 0.58202 1.00000
  F15 F 0.46551 0.24787 0.00357 1.00000
  F16 F 0.47072 0.74153 0.76470 1.00000
  F17 F 0.47206 0.12121 0.84321 1.00000
  F18 F 0.47397 0.87237 0.48079 1.00000
  F19 F 0.49691 0.99685 0.16799 1.00000
  F20 F 0.50309 0.99685 0.66799 1.00000
  F21 F 0.52603 0.87237 0.98079 1.00000
  F22 F 0.52794 0.12121 0.34321 1.00000
  F23 F 0.52928 0.74153 0.26470 1.00000
  F24 F 0.53449 0.24787 0.50357 1.00000
  F25 F 0.54565 0.61355 0.08202 1.00000
  F26 F 0.53311 0.37092 0.19061 1.00000
  F27 F 0.53526 0.49427 0.38540 1.00000
  F28 F 0.71698 0.42922 0.80036 1.00000
  F29 F 0.78302 0.57078 0.22957 1.00000
  F30 F 0.96474 0.50573 0.87967 1.00000
  F31 F 0.96689 0.62908 0.56153 1.00000
  F32 F 0.95435 0.38645 0.69556 1.00000
  F33 F 0.97072 0.25847 0.00623 1.00000
  F34 F 0.96551 0.75213 0.75144 1.00000
  F35 F 0.97206 0.87879 0.46442 1.00000
  F36 F 0.97397 0.12763 0.85316 1.00000

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