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VOF

Alexandria ALEX

Alex-ID: agm005249143 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
VOF
Alex-ID
agm005249143
Elements
3
Sites
24
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
278.62
ų
Cell a
3.0958
Å
Cell b
4.7462
Å
Cell c
18.9793
Å
α angle
87.57
°
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
0.1090
eV/atom
Formation energy
-2.7182
eV/atom
Corrected total energy
-189.2159
eV
Raw total energy
-170.1416
eV

Electronic Structure

Indirect band gap
0.7520
eV
Direct band gap
1.2662
eV
DOS at Fermi level
-0.0569
Total magnetisation
-11.9999
μB

Additional Information

Prototype ID

ABC_126_spg10

Decomposition

VOF

Computed at

2023-05-10 04:33:58.380273

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: agm005249143).

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 agm005249143
data_agm005249143
_cell_length_a     3.09581
_cell_length_b     4.74617
_cell_length_c     18.97927
_cell_angle_alpha  87.56957
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.61677
_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 0.92141 0.12452 1.00000
  V2 V 0.00000 0.07859 0.87548 1.00000
  V3 V 0.00000 0.97846 0.37530 1.00000
  V4 V 0.00000 0.02154 0.62470 1.00000
  V5 V 0.50000 0.50000 0.00000 1.00000
  V6 V 0.50000 0.54388 0.75031 1.00000
  V7 V 0.50000 0.45612 0.24969 1.00000
  V8 V 0.50000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.76977 0.07349 1.00000
  O2 O 0.00000 0.74063 0.70020 1.00000
  O3 O 0.00000 0.69181 0.44927 1.00000
  O4 O 0.00000 0.65575 0.20132 1.00000
  O5 O 0.00000 0.25937 0.29980 1.00000
  O6 O 0.00000 0.34425 0.79868 1.00000
  O7 O 0.00000 0.30819 0.55073 1.00000
  O8 O 0.50000 0.23023 0.92651 1.00000
  F1 F 0.50000 0.76910 0.32698 1.00000
  F2 F 0.50000 0.81723 0.57531 1.00000
  F3 F 0.50000 0.84076 0.82930 1.00000
  F4 F 0.00000 0.71627 0.94963 1.00000
  F5 F 0.00000 0.28373 0.05037 1.00000
  F6 F 0.50000 0.15924 0.17070 1.00000
  F7 F 0.50000 0.18277 0.42469 1.00000
  F8 F 0.50000 0.23090 0.67302 1.00000
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