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HEAS Data Platform · Materials Science Database

V6O7F5

Alexandria ALEX

Alex-ID: agm005220105 · Space group: P1 (#1)

Basic Information

Formula
V6O7F5
Alex-ID
agm005220105
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
205.54
ų
Cell a
4.6969
Å
Cell b
5.6536
Å
Cell c
7.7596
Å
α angle
86.12
°
β angle
89.37
°
γ angle
89.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6O7F5
V
6.00 · 33.3%
O
7.00 · 38.9%
F
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-2.7377
eV/atom
Corrected total energy
-145.8009
eV
Raw total energy
-130.7929
eV

Electronic Structure

Indirect band gap
0.9259
eV
Direct band gap
1.1164
eV
DOS at Fermi level
-0.0234
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

A5B6C7_1_spg1

Decomposition

V2O3F VOF

Computed at

2023-05-07 19:08:54.474059

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: agm005220105).

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 agm005220105
data_agm005220105
_cell_length_a     4.69686
_cell_length_b     5.65363
_cell_length_c     7.75963
_cell_angle_alpha  86.12003
_cell_angle_beta   89.37343
_cell_angle_gamma  89.02434
_cell_volume       205.53959
_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 0.48038 0.84720 0.66927 1.00000
  V2 V 0.49012 0.49436 0.99687 1.00000
  V3 V 0.53051 0.17092 0.33759 1.00000
  V4 V 0.02846 0.32361 0.66284 1.00000
  V5 V 0.93840 0.66524 0.32947 1.00000
  V6 V 0.00422 0.00492 0.00301 1.00000
  O1 O 0.81110 0.37652 0.43420 1.00000
  O2 O 0.80460 0.69819 0.10752 1.00000
  O3 O 0.68831 0.20170 0.10414 1.00000
  O4 O 0.71227 0.85998 0.44223 1.00000
  O5 O 0.31372 0.13000 0.56093 1.00000
  O6 O 0.30566 0.79431 0.89609 1.00000
  O7 O 0.19073 0.29568 0.89552 1.00000
  F1 F 0.80303 0.03563 0.76620 1.00000
  F2 F 0.70203 0.53595 0.75608 1.00000
  F3 F 0.29233 0.47492 0.24081 1.00000
  F4 F 0.20076 0.96009 0.24115 1.00000
  F5 F 0.20337 0.63078 0.55607 1.00000
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