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HEAS Data Platform · Materials Science Database

V6O7F5

Alexandria ALEX

Alex-ID: agm005241889 · Space group: P1 (#1)

Basic Information

Formula
V6O7F5
Alex-ID
agm005241889
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
203.90
ų
Cell a
4.6558
Å
Cell b
5.6251
Å
Cell c
7.8045
Å
α angle
86.31
°
β angle
88.78
°
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
0.0419
eV/atom
Formation energy
-2.7282
eV/atom
Corrected total energy
-145.6297
eV
Raw total energy
-130.6217
eV

Electronic Structure

Indirect band gap
0.8190
eV
Direct band gap
1.0095
eV
DOS at Fermi level
-0.0399
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

A5B6C7_1_spg1

Decomposition

V2O3F VOF

Computed at

2023-05-07 19:13:19.920275

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: agm005241889).

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 agm005241889
data_agm005241889
_cell_length_a     4.65584
_cell_length_b     5.62509
_cell_length_c     7.80446
_cell_angle_alpha  86.31408
_cell_angle_beta   88.78426
_cell_angle_gamma  89.02006
_cell_volume       203.90074
_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 0.52296 0.82554 0.64533 1.00000
  V2 V 0.49242 0.49946 0.99633 1.00000
  V3 V 0.50180 0.18311 0.35869 1.00000
  V4 V 0.00234 0.33594 0.67254 1.00000
  V5 V 0.97463 0.64462 0.31668 1.00000
  V6 V 0.00408 0.00560 0.00322 1.00000
  O1 O 0.80878 0.37332 0.43560 1.00000
  O2 O 0.80580 0.70709 0.09873 1.00000
  O3 O 0.68858 0.53883 0.76928 1.00000
  O4 O 0.72060 0.86265 0.42648 1.00000
  O5 O 0.30531 0.12495 0.57586 1.00000
  O6 O 0.29369 0.47467 0.23506 1.00000
  O7 O 0.18578 0.29217 0.90683 1.00000
  F1 F 0.79669 0.03361 0.77295 1.00000
  F2 F 0.69059 0.19714 0.11012 1.00000
  F3 F 0.29436 0.80361 0.88700 1.00000
  F4 F 0.21176 0.96679 0.23288 1.00000
  F5 F 0.19983 0.63090 0.55640 1.00000
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