VF5

Alexandria ALEX

Alex-ID: agm005231277 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

VF5

Alex-ID

agm005231277

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

349.61

Å³

晶胞参数 a

10.5992

晶胞参数 b

5.4475

晶胞参数 c

6.2173

α 角

76.88

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

VF5

4.00 · 16.7%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0801

eV/atom

形成能

-2.7526

eV/atom

校正后总能量

-130.9473

原始总能量

-124.2193

电子结构

间接带隙

3.2671

直接带隙

3.2827

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB5_946_spg14

分解产物

VF5

计算时间

2023-05-09 14:15:24.586829

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: agm005231277).

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 agm005231277
data_agm005231277
_cell_length_a     10.59917
_cell_length_b     5.44754
_cell_length_c     6.21730
_cell_angle_alpha  76.87952
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.61195
_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 0.04523 0.42631 0.26426 1.00000
  V2 V 0.54523 0.57369 0.23574 1.00000
  V3 V 0.45477 0.42631 0.76426 1.00000
  V4 V 0.95477 0.57369 0.73574 1.00000
  F1 F 0.92406 0.19928 0.30924 1.00000
  F2 F 0.17259 0.21569 0.30690 1.00000
  F3 F 0.63399 0.29370 0.29193 1.00000
  F4 F 0.42309 0.37445 0.08443 1.00000
  F5 F 0.57594 0.19928 0.80924 1.00000
  F6 F 0.32741 0.21569 0.80690 1.00000
  F7 F 0.86601 0.29370 0.79193 1.00000
  F8 F 0.42342 0.37249 0.46618 1.00000
  F9 F 0.07691 0.37445 0.58443 1.00000
  F10 F 0.92342 0.62751 0.03382 1.00000
  F11 F 0.07658 0.37249 0.96618 1.00000
  F12 F 0.92309 0.62555 0.41557 1.00000
  F13 F 0.57658 0.62751 0.53382 1.00000
  F14 F 0.13399 0.70630 0.20807 1.00000
  F15 F 0.67259 0.78431 0.19310 1.00000
  F16 F 0.42406 0.80072 0.19076 1.00000
  F17 F 0.57691 0.62555 0.91557 1.00000
  F18 F 0.36601 0.70630 0.70807 1.00000
  F19 F 0.82741 0.78431 0.69310 1.00000
  F20 F 0.07594 0.80072 0.69076 1.00000

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