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HEAS Data Platform · Materials Science Database

V4O7F5

Alexandria ALEX

Alex-ID: agm005273886 · Space group: P1 (#1)

Basic Information

Formula
V4O7F5
Alex-ID
agm005273886
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
210.08
ų
Cell a
5.2823
Å
Cell b
5.3672
Å
Cell c
7.4133
Å
α angle
88.80
°
β angle
89.58
°
γ angle
88.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4O7F5
V
4.00 · 25.0%
O
7.00 · 43.8%
F
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-2.5341
eV/atom
Corrected total energy
-118.8298
eV
Raw total energy
-107.1858
eV

Electronic Structure

Indirect band gap
1.3862
eV
Direct band gap
1.3983
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.9910
μB

Additional Information

Prototype ID

A4B5C7_0_spg3

Decomposition

VOF2 V2O5 VOF3

Computed at

2023-05-07 10:49:01.339430

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: agm005273886).

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 agm005273886
data_agm005273886
_cell_length_a     5.28225
_cell_length_b     5.36721
_cell_length_c     7.41330
_cell_angle_alpha  88.79885
_cell_angle_beta   89.58353
_cell_angle_gamma  88.81540
_cell_volume       210.07811
_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 0.45789 0.51853 0.47360 1.00000
  V2 V 0.53722 0.47235 0.97363 1.00000
  V3 V 0.98402 0.99949 0.52867 1.00000
  V4 V 0.04052 0.97843 0.02504 1.00000
  O1 O 0.93323 0.00637 0.75132 1.00000
  O2 O 0.72521 0.23018 0.03144 1.00000
  O3 O 0.57135 0.49759 0.75052 1.00000
  O4 O 0.42594 0.50408 0.25136 1.00000
  O5 O 0.27427 0.77999 0.96916 1.00000
  O6 O 0.21276 0.70804 0.53461 1.00000
  O7 O 0.06493 0.99956 0.24947 1.00000
  F1 F 0.78007 0.29635 0.46168 1.00000
  F2 F 0.77526 0.72743 0.03878 1.00000
  F3 F 0.70000 0.78743 0.46141 1.00000
  F4 F 0.29472 0.21036 0.53513 1.00000
  F5 F 0.22261 0.28381 0.96418 1.00000
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