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HEAS Data Platform · Materials Science Database

VH6(OF)3

Alexandria ALEX

Alex-ID: agm005258148 · Space group: P1 (#1)

Basic Information

Formula
VH6(OF)3
Alex-ID
agm005258148
Elements
4
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.40
ų
Cell a
6.3613
Å
Cell b
7.4446
Å
Cell c
7.2577
Å
α angle
126.34
°
β angle
124.51
°
γ angle
76.51
°

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
0.7442
eV/atom
Formation energy
-1.2166
eV/atom
Corrected total energy
-63.5095
eV
Raw total energy
-59.7206
eV

Electronic Structure

Indirect band gap
1.8465
eV
Direct band gap
1.8499
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C3D6_26_spg1

Decomposition

VH6(OF)3

Computed at

2023-03-22 23:04:03.810761

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: agm005258148).

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 agm005258148
data_agm005258148
_cell_length_a     6.36132
_cell_length_b     7.44460
_cell_length_c     7.25771
_cell_angle_alpha  126.33863
_cell_angle_beta   124.51212
_cell_angle_gamma  76.51299
_cell_volume       225.40229
_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 0.88557 0.12795 0.00023 1.00000
  H1 H 0.46563 0.86172 0.93105 1.00000
  H2 H 0.03924 0.83913 0.44703 1.00000
  H3 H 0.54746 0.38872 0.62254 1.00000
  H4 H 0.58770 0.40962 0.55663 1.00000
  H5 H 0.54904 0.92890 0.08413 1.00000
  H6 H 0.93825 0.75812 0.39681 1.00000
  O1 O 0.67365 0.29275 0.00392 1.00000
  O2 O 0.16537 0.52938 0.85639 1.00000
  O3 O 0.26672 0.66542 0.10511 1.00000
  F1 F 0.73090 0.85387 0.70435 1.00000
  F2 F 0.10802 0.22488 0.99575 1.00000
  F3 F 0.04243 0.13373 0.29605 1.00000
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