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VH6(OF)3

Alexandria ALEX

Alex-ID: agm005282853 · Space group: P1 (#1)

Basic Information

Formula
VH6(OF)3
Alex-ID
agm005282853
Elements
4
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
203.82
ų
Cell a
6.2041
Å
Cell b
6.5859
Å
Cell c
6.4346
Å
α angle
114.78
°
β angle
111.85
°
γ angle
100.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH6(OF)3
V
1.00 · 7.7%
H
6.00 · 46.2%
O
3.00 · 23.1%
F
3.00 · 23.1%

Energy & Stability

Energy above hull
0.9773
eV/atom
Formation energy
-0.9835
eV/atom
Corrected total energy
-60.4791
eV
Raw total energy
-56.6903
eV

Electronic Structure

Indirect band gap
1.5723
eV
Direct band gap
1.6004
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0673
μB

Additional Information

Prototype ID

AB3C3D6_27_spg1

Decomposition

VH6(OF)3

Computed at

2023-03-23 00:23:46.243959

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: agm005282853).

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 agm005282853
data_agm005282853
_cell_length_a     6.20413
_cell_length_b     6.58592
_cell_length_c     6.43463
_cell_angle_alpha  114.78412
_cell_angle_beta   111.84665
_cell_angle_gamma  100.04226
_cell_volume       203.82291
_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 0.70173 0.76438 0.87437 1.00000
  H1 H 0.86516 0.21510 0.54992 1.00000
  H2 H 0.31086 0.13832 0.02031 1.00000
  H3 H 0.02611 0.66497 0.47520 1.00000
  H4 H 0.99394 0.53243 0.38723 1.00000
  H5 H 0.92167 0.22810 0.68245 1.00000
  H6 H 0.28787 0.09149 0.88243 1.00000
  O1 O 0.58372 0.73013 0.55206 1.00000
  O2 O 0.52424 0.50334 0.53850 1.00000
  O3 O 0.49630 0.77560 0.01993 1.00000
  F1 F 0.49862 0.53752 0.97813 1.00000
  F2 F 0.98990 0.74436 0.03302 1.00000
  F3 F 0.81408 0.08848 0.02065 1.00000
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