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VH2F4

Alexandria ALEX

Alex-ID: agm005995768 · Space group: C2/m (#12)

Basic Information

Formula
VH2F4
Alex-ID
agm005995768
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
80.35
ų
Cell a
3.3394
Å
Cell b
5.0871
Å
Cell c
5.0201
Å
α angle
87.68
°
β angle
109.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH2F4
V
1.00 · 14.3%
H
2.00 · 28.6%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-2.3475
eV/atom
Corrected total energy
-37.7125
eV
Raw total energy
-36.0305
eV

Electronic Structure

Indirect band gap
2.8881
eV
Direct band gap
2.9216
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C4_1851_spg12

Decomposition

VF3 H9F HF

Computed at

2023-07-11 10:35:23.800098

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: agm005995768).

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 agm005995768
data_agm005995768
_cell_length_a     3.33937
_cell_length_b     5.08707
_cell_length_c     5.02006
_cell_angle_alpha  87.68440
_cell_angle_beta   109.42680
_cell_angle_gamma  89.99997
_cell_volume       80.34985
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.26819 0.74572 0.53638 1.00000
  H2 H 0.73181 0.25428 0.46362 1.00000
  F1 F 0.16293 0.69884 0.32586 1.00000
  F2 F 0.83707 0.30116 0.67414 1.00000
  F3 F 0.39796 0.82728 0.79592 1.00000
  F4 F 0.60204 0.17272 0.20408 1.00000
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