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VOF3

Alexandria ALEX

Alex-ID: agm005252200 · Space group: P2_1/c (#14)

Basic Information

Formula
VOF3
Alex-ID
agm005252200
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
359.91
ų
Cell a
8.3815
Å
Cell b
5.0480
Å
Cell c
8.8308
Å
α angle
74.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VOF3
V
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-2.7212
eV/atom
Corrected total energy
-127.7776
eV
Raw total energy
-118.2404
eV

Electronic Structure

Indirect band gap
4.0796
eV
Direct band gap
4.0883
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9704_spg14

Decomposition

VOF3

Computed at

2023-05-08 18:05:40.869957

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: agm005252200).

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 agm005252200
data_agm005252200
_cell_length_a     8.38153
_cell_length_b     5.04798
_cell_length_c     8.83082
_cell_angle_alpha  74.42494
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.91042
_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 0.26764 0.07113 0.38331 1.00000
  V2 V 0.23236 0.07113 0.88331 1.00000
  V3 V 0.76764 0.92887 0.11669 1.00000
  V4 V 0.73236 0.92887 0.61669 1.00000
  O1 O 0.17350 0.07788 0.05532 1.00000
  O2 O 0.32650 0.07788 0.55532 1.00000
  O3 O 0.67350 0.92212 0.44468 1.00000
  O4 O 0.82650 0.92212 0.94468 1.00000
  F1 F 0.77154 0.27533 0.12028 1.00000
  F2 F 0.72846 0.27533 0.62028 1.00000
  F3 F 0.07263 0.20164 0.35954 1.00000
  F4 F 0.40169 0.27064 0.24726 1.00000
  F5 F 0.90169 0.72936 0.25274 1.00000
  F6 F 0.57263 0.79836 0.14046 1.00000
  F7 F 0.42737 0.20164 0.85954 1.00000
  F8 F 0.09831 0.27064 0.74726 1.00000
  F9 F 0.59831 0.72936 0.75274 1.00000
  F10 F 0.92737 0.79836 0.64046 1.00000
  F11 F 0.27154 0.72467 0.37972 1.00000
  F12 F 0.22846 0.72467 0.87972 1.00000
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