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VF4

Alexandria ALEX

Alex-ID: agm005244779 · 空间群: P2_1/c (#14)

基础信息

化学式
VF4
Alex-ID
agm005244779
元素数
2
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
281.86
ų
晶胞参数 a
5.0874
Å
晶胞参数 b
7.5345
Å
晶胞参数 c
7.5692
Å
α 角
76.29
°
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
VF4
V
4.00 · 20.0%
F
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.0224
eV/atom
形成能
-2.9987
eV/atom
校正后总能量
-119.1777
eV
原始总能量
-112.4497
eV

电子结构

间接带隙
1.6421
eV
直接带隙
1.6421
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

AB4_1578_spg14

分解产物

VF4

计算时间

2023-05-08 01:11:54.257612

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: agm005244779).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005244779
data_agm005244779
_cell_length_a     5.08737
_cell_length_b     7.53446
_cell_length_c     7.56922
_cell_angle_alpha  76.28629
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.86169
_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 0.74766 0.80969 0.80207 1.00000
  V2 V 0.75234 0.30969 0.80207 1.00000
  V3 V 0.24766 0.69031 0.19793 1.00000
  V4 V 0.25234 0.19031 0.19793 1.00000
  F1 F 0.05254 0.71699 0.96537 1.00000
  F2 F 0.44746 0.21699 0.96537 1.00000
  F3 F 0.64470 0.55498 0.81674 1.00000
  F4 F 0.45118 0.89639 0.69634 1.00000
  F5 F 0.85530 0.05498 0.81674 1.00000
  F6 F 0.04882 0.39639 0.69634 1.00000
  F7 F 0.95448 0.80824 0.61784 1.00000
  F8 F 0.54552 0.30824 0.61784 1.00000
  F9 F 0.45448 0.69176 0.38216 1.00000
  F10 F 0.04552 0.19176 0.38216 1.00000
  F11 F 0.95118 0.60361 0.30366 1.00000
  F12 F 0.14470 0.94502 0.18326 1.00000
  F13 F 0.54882 0.10361 0.30366 1.00000
  F14 F 0.35530 0.44502 0.18326 1.00000
  F15 F 0.55254 0.78301 0.03463 1.00000
  F16 F 0.94746 0.28301 0.03463 1.00000
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