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HEAS Data Platform · Materials Science Database

V6O7F5

Alexandria ALEX

Alex-ID: agm005236837 · Space group: P1 (#1)

Basic Information

Formula
V6O7F5
Alex-ID
agm005236837
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
203.26
ų
Cell a
4.6482
Å
Cell b
5.6012
Å
Cell c
7.8278
Å
α angle
86.24
°
β angle
88.96
°
γ angle
88.44
°

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
0.0464
eV/atom
Formation energy
-2.7237
eV/atom
Corrected total energy
-145.5492
eV
Raw total energy
-130.5411
eV

Electronic Structure

Indirect band gap
0.4924
eV
Direct band gap
0.6910
eV
DOS at Fermi level
-0.1299
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

A5B6C7_20_spg1

Decomposition

V2O3F VOF

Computed at

2023-05-07 19:42:41.872270

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: agm005236837).

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 agm005236837
data_agm005236837
_cell_length_a     4.64821
_cell_length_b     5.60123
_cell_length_c     7.82776
_cell_angle_alpha  86.24419
_cell_angle_beta   88.95769
_cell_angle_gamma  88.44083
_cell_volume       203.26037
_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 0.51085 0.83122 0.65489 1.00000
  V2 V 0.51307 0.48702 0.00843 1.00000
  V3 V 0.49544 0.16619 0.34307 1.00000
  V4 V 0.02081 0.33940 0.68447 1.00000
  V5 V 0.98115 0.66084 0.31625 1.00000
  V6 V 0.98344 0.01247 0.00474 1.00000
  O1 O 0.78826 0.70478 0.08687 1.00000
  O2 O 0.69780 0.20827 0.10828 1.00000
  O3 O 0.69212 0.53699 0.76752 1.00000
  O4 O 0.70852 0.87034 0.42408 1.00000
  O5 O 0.29889 0.12650 0.56730 1.00000
  O6 O 0.30640 0.46183 0.23122 1.00000
  O7 O 0.20769 0.29861 0.90633 1.00000
  F1 F 0.80640 0.36812 0.44576 1.00000
  F2 F 0.79538 0.03715 0.76925 1.00000
  F3 F 0.29089 0.79692 0.89620 1.00000
  F4 F 0.20010 0.95978 0.22755 1.00000
  F5 F 0.20277 0.63358 0.55780 1.00000
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