V3OF11

Alexandria ALEX

Alex-ID: agm005268783 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

V3OF11

Alex-ID

agm005268783

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

425.54

Å³

Cell a

5.2777

Cell b

5.4553

Cell c

15.0273

α angle

79.59

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V3OF11

6.00 · 20.0%

2.00 · 6.7%

22.00 · 73.3%

Energy & Stability

Energy above hull

0.0063

eV/atom

Formation energy

-2.9190

eV/atom

Corrected total energy

-183.4510

Raw total energy

-171.9544

Electronic Structure

Indirect band gap

2.0359

Direct band gap

2.0812

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB3C11_3_spg1

Decomposition

VF4 VOF3

Computed at

2023-05-15 09:53:18.796173

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: agm005268783).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005268783
data_agm005268783
_cell_length_a     5.27769
_cell_length_b     5.45532
_cell_length_c     15.02733
_cell_angle_alpha  79.59067
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       425.53866
_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 0.24994 0.99669 0.00014 1.00000
  V2 V 0.72764 0.89667 0.33137 1.00000
  V3 V 0.24990 0.66276 0.66591 1.00000
  V4 V 0.75006 0.49669 0.00014 1.00000
  V5 V 0.27236 0.39667 0.33137 1.00000
  V6 V 0.75010 0.16276 0.66591 1.00000
  O1 O 0.45516 0.64625 0.30912 1.00000
  O2 O 0.54484 0.14625 0.30912 1.00000
  F1 F 0.44754 0.97287 0.64288 1.00000
  F2 F 0.55348 0.80767 0.97755 1.00000
  F3 F 0.94793 0.85200 0.68911 1.00000
  F4 F 0.33020 0.95297 0.11604 1.00000
  F5 F 0.65986 0.77488 0.44618 1.00000
  F6 F 0.33141 0.61935 0.78167 1.00000
  F7 F 0.83381 0.86132 0.22251 1.00000
  F8 F 0.16817 0.70336 0.55031 1.00000
  F9 F 0.83020 0.53845 0.88434 1.00000
  F10 F 0.55246 0.47287 0.64288 1.00000
  F11 F 0.44652 0.30767 0.97755 1.00000
  F12 F 0.05320 0.68516 0.02296 1.00000
  F13 F 0.97435 0.52958 0.35989 1.00000
  F14 F 0.05207 0.35200 0.68911 1.00000
  F15 F 0.66980 0.45297 0.11604 1.00000
  F16 F 0.34014 0.27488 0.44618 1.00000
  F17 F 0.66859 0.11935 0.78167 1.00000
  F18 F 0.16619 0.36132 0.22251 1.00000
  F19 F 0.83183 0.20336 0.55031 1.00000
  F20 F 0.16980 0.03845 0.88434 1.00000
  F21 F 0.94680 0.18516 0.02296 1.00000
  F22 F 0.02565 0.02958 0.35989 1.00000

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