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VOF

Alexandria ALEX

Alex-ID: agm005265759 · Space group: Fdd2 (#43)

Basic Information

Formula
VOF
Alex-ID
agm005265759
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
128.08
ų
Cell a
5.1668
Å
Cell b
5.1669
Å
Cell c
5.8834
Å
α angle
110.13
°
β angle
110.14
°
γ angle
102.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VOF
V
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-2.8063
eV/atom
Corrected total energy
-95.6646
eV
Raw total energy
-86.1274
eV

Electronic Structure

Indirect band gap
1.6500
eV
Direct band gap
1.6500
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC_91_spg70

Decomposition

VOF

Computed at

2024-10-09 06:12:32

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: agm005265759).

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 agm005265759
data_agm005265759
_cell_length_a     5.16682
_cell_length_b     5.16687
_cell_length_c     5.88340
_cell_angle_alpha  110.13415
_cell_angle_beta   110.13769
_cell_angle_gamma  102.48607
_cell_volume       128.08267
_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 0.11791 0.46748 0.77828 1.00000
  V2 V 0.34183 0.19142 0.22614 1.00000
  V3 V 0.69090 0.84236 0.72613 1.00000
  V4 V 0.96698 0.61845 0.27827 1.00000
  O1 O 0.76759 0.48741 0.49304 1.00000
  O2 O 0.99603 0.77728 0.01145 1.00000
  O3 O 0.98694 0.26809 0.99303 1.00000
  O4 O 0.27677 0.49655 0.51142 1.00000
  F1 F 0.40276 0.97683 0.47930 1.00000
  F2 F 0.92560 0.99976 0.52507 1.00000
  F3 F 0.49935 0.42649 0.02522 1.00000
  F4 F 0.47602 0.90344 0.97899 1.00000
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