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VOF

Alexandria ALEX

Alex-ID: agm005225723 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
VOF
Alex-ID
agm005225723
Elements
3
Sites
24
Space group
Pm (#6)
Crystal system
monoclinic
Volume
278.94
ų
Cell a
3.0984
Å
Cell b
4.7434
Å
Cell c
18.9843
Å
α angle
88.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VOF
V
8.00 · 33.3%
O
8.00 · 33.3%
F
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-2.7603
eV/atom
Corrected total energy
-190.2250
eV
Raw total energy
-171.1506
eV

Electronic Structure

Indirect band gap
0.8296
eV
Direct band gap
0.8395
eV
DOS at Fermi level
-0.0545
Total magnetisation
14.0200
μB

Additional Information

Prototype ID

ABC_126_spg10

Decomposition

VOF

Computed at

2023-05-10 04:29:16.776113

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: agm005225723).

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 agm005225723
data_agm005225723
_cell_length_a     3.09837
_cell_length_b     4.74337
_cell_length_c     18.98427
_cell_angle_alpha  88.77366
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.94264
_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 0.00000 0.09504 0.75040 1.00000
  V2 V 0.00000 0.97154 0.99997 1.00000
  V3 V 0.00000 0.01700 0.49986 1.00000
  V4 V 0.00000 0.95251 0.24972 1.00000
  V5 V 0.50000 0.52548 0.87491 1.00000
  V6 V 0.50000 0.40489 0.12539 1.00000
  V7 V 0.50000 0.54998 0.62505 1.00000
  V8 V 0.50000 0.48363 0.37473 1.00000
  O1 O 0.50000 0.25248 0.80064 1.00000
  O2 O 0.50000 0.15835 0.04863 1.00000
  O3 O 0.00000 0.24001 0.17597 1.00000
  O4 O 0.00000 0.29604 0.42438 1.00000
  O5 O 0.00000 0.35361 0.67313 1.00000
  O6 O 0.00000 0.73817 0.57547 1.00000
  O7 O 0.00000 0.67041 0.32428 1.00000
  O8 O 0.50000 0.79359 0.94988 1.00000
  F1 F 0.50000 0.22743 0.54750 1.00000
  F2 F 0.50000 0.15945 0.29877 1.00000
  F3 F 0.00000 0.30793 0.92314 1.00000
  F4 F 0.00000 0.74092 0.82499 1.00000
  F5 F 0.00000 0.65272 0.07856 1.00000
  F6 F 0.50000 0.85454 0.70407 1.00000
  F7 F 0.50000 0.80673 0.45111 1.00000
  F8 F 0.50000 0.74756 0.19944 1.00000
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