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V4OF11

Alexandria ALEX

Alex-ID: agm005238529 · Space group: P1 (#1)

Basic Information

Formula
V4OF11
Alex-ID
agm005238529
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
217.66
ų
Cell a
5.2523
Å
Cell b
5.4517
Å
Cell c
7.6115
Å
α angle
92.88
°
β angle
90.23
°
γ angle
90.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4OF11
V
4.00 · 25.0%
O
1.00 · 6.3%
F
11.00 · 68.8%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-3.1315
eV/atom
Corrected total energy
-107.1625
eV
Raw total energy
-99.7323
eV

Electronic Structure

Indirect band gap
1.5637
eV
Direct band gap
1.5637
eV
DOS at Fermi level
0.0000
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB4C11_4_spg3

Decomposition

V4OF11

Computed at

2023-05-07 10:54:53.433668

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: agm005238529).

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 agm005238529
data_agm005238529
_cell_length_a     5.25230
_cell_length_b     5.45168
_cell_length_c     7.61147
_cell_angle_alpha  92.87698
_cell_angle_beta   90.22659
_cell_angle_gamma  90.42429
_cell_volume       217.66319
_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 0.50241 0.50230 0.50026 1.00000
  V2 V 0.47533 0.48206 0.00453 1.00000
  V3 V 0.00163 0.00150 0.49994 1.00000
  V4 V 0.00031 0.00053 0.00043 1.00000
  O1 O 0.22780 0.29132 0.03742 1.00000
  F1 F 0.09629 0.98450 0.74884 1.00000
  F2 F 0.19481 0.69658 0.44742 1.00000
  F3 F 0.29157 0.79051 0.05403 1.00000
  F4 F 0.31032 0.19611 0.45121 1.00000
  F5 F 0.40477 0.50532 0.75033 1.00000
  F6 F 0.60190 0.50263 0.24965 1.00000
  F7 F 0.69234 0.80899 0.54795 1.00000
  F8 F 0.71360 0.21306 0.94482 1.00000
  F9 F 0.77435 0.70516 0.96093 1.00000
  F10 F 0.80994 0.30727 0.55130 1.00000
  F11 F 0.90262 0.01215 0.25095 1.00000
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