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HEAS Data Platform · Materials Science Database

VH2F6

Alexandria ALEX

Alex-ID: agm005685305 · Space group: C2/c (#15)

Basic Information

Formula
VH2F6
Alex-ID
agm005685305
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
239.50
ų
Cell a
4.7202
Å
Cell b
7.2078
Å
Cell c
7.2078
Å
α angle
81.50
°
β angle
83.14
°
γ angle
83.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH2F6
V
2.00 · 11.1%
H
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-2.4659
eV/atom
Corrected total energy
-92.6290
eV
Raw total energy
-89.2650
eV

Electronic Structure

Indirect band gap
1.9770
eV
Direct band gap
2.0277
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_1186_spg15

Decomposition

VF4 HF

Computed at

2023-07-07 08:08:09.340948

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: agm005685305).

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 agm005685305
data_agm005685305
_cell_length_a     4.72016
_cell_length_b     7.20777
_cell_length_c     7.20777
_cell_angle_alpha  81.50349
_cell_angle_beta   83.13942
_cell_angle_gamma  83.13941
_cell_volume       239.49580
_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 0.25000 0.11081 0.88919 1.00000
  V2 V 0.75000 0.88919 0.11081 1.00000
  H1 H 0.16372 0.65435 0.62625 1.00000
  H2 H 0.33628 0.37375 0.34565 1.00000
  H3 H 0.83628 0.34565 0.37375 1.00000
  H4 H 0.66372 0.62625 0.65435 1.00000
  F1 F 0.35238 0.69567 0.58471 1.00000
  F2 F 0.14762 0.41529 0.30433 1.00000
  F3 F 0.64762 0.30433 0.41529 1.00000
  F4 F 0.85238 0.58471 0.69567 1.00000
  F5 F 0.85181 0.86754 0.34074 1.00000
  F6 F 0.64819 0.65926 0.13246 1.00000
  F7 F 0.14819 0.13246 0.65926 1.00000
  F8 F 0.35181 0.34074 0.86754 1.00000
  F9 F 0.11006 0.84818 0.96221 1.00000
  F10 F 0.38994 0.03779 0.15182 1.00000
  F11 F 0.88994 0.15182 0.03779 1.00000
  F12 F 0.61006 0.96221 0.84818 1.00000
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