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VF4

Alexandria ALEX

Alex-ID: agm005270607 · Space group: P2_1/c (#14)

Basic Information

Formula
VF4
Alex-ID
agm005270607
Elements
2
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
293.20
ų
Cell a
5.2674
Å
Cell b
5.6665
Å
Cell c
9.8233
Å
α angle
89.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VF4
V
4.00 · 20.0%
F
16.00 · 80.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-2.9889
eV/atom
Corrected total energy
-118.9816
eV
Raw total energy
-112.2536
eV

Electronic Structure

Indirect band gap
1.8922
eV
Direct band gap
1.9367
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB4_1579_spg14

Decomposition

VF4

Computed at

2023-05-08 04:03:22.175759

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005270607).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005270607
data_agm005270607
_cell_length_a     5.26737
_cell_length_b     5.66652
_cell_length_c     9.82329
_cell_angle_alpha  89.65861
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.19730
_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 0.42390 0.63948 0.13172 1.00000
  V2 V 0.07610 0.63948 0.63172 1.00000
  V3 V 0.92390 0.36052 0.36828 1.00000
  V4 V 0.57610 0.36052 0.86828 1.00000
  F1 F 0.55790 0.88759 0.20912 1.00000
  F2 F 0.94210 0.88759 0.70912 1.00000
  F3 F 0.15085 0.74451 0.04732 1.00000
  F4 F 0.34915 0.74451 0.54732 1.00000
  F5 F 0.88113 0.67236 0.46165 1.00000
  F6 F 0.61887 0.67236 0.96165 1.00000
  F7 F 0.21637 0.54096 0.28344 1.00000
  F8 F 0.28363 0.54096 0.78344 1.00000
  F9 F 0.71637 0.45904 0.21656 1.00000
  F10 F 0.78363 0.45904 0.71656 1.00000
  F11 F 0.38113 0.32764 0.03835 1.00000
  F12 F 0.11887 0.32764 0.53835 1.00000
  F13 F 0.65085 0.25549 0.45268 1.00000
  F14 F 0.84915 0.25549 0.95268 1.00000
  F15 F 0.05790 0.11241 0.29088 1.00000
  F16 F 0.44210 0.11241 0.79088 1.00000
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