Navigation

HEAS Data Platform · Materials Science Database

V3OF11

Alexandria ALEX

Alex-ID: agm005285701 · Space group: P1 (#1)

Basic Information

Formula
V3OF11
Alex-ID
agm005285701
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.13
ų
Cell a
5.9635
Å
Cell b
7.2567
Å
Cell c
5.2556
Å
α angle
98.44
°
β angle
96.58
°
γ angle
92.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3OF11
V
3.00 · 20.0%
O
1.00 · 6.7%
F
11.00 · 73.3%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-2.8793
eV/atom
Corrected total energy
-91.1298
eV
Raw total energy
-85.3815
eV

Electronic Structure

Indirect band gap
1.7034
eV
Direct band gap
1.7111
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C11_18_spg1

Decomposition

VF4 VOF3

Computed at

2023-05-07 04:24:01.403224

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: agm005285701).

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 agm005285701
data_agm005285701
_cell_length_a     5.96350
_cell_length_b     7.25666
_cell_length_c     5.25564
_cell_angle_alpha  98.44202
_cell_angle_beta   96.57988
_cell_angle_gamma  92.22757
_cell_volume       223.13304
_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 0.00907 0.97826 0.96010 1.00000
  V2 V 0.82055 0.63588 0.39698 1.00000
  V3 V 0.17165 0.35924 0.58615 1.00000
  O1 O 0.99933 0.82555 0.69250 1.00000
  F1 F 0.26540 0.93133 0.13737 1.00000
  F2 F 0.58167 0.73380 0.51607 1.00000
  F3 F 0.85183 0.81800 0.15613 1.00000
  F4 F 0.13485 0.55259 0.36421 1.00000
  F5 F 0.26149 0.52872 0.85850 1.00000
  F6 F 0.71984 0.46854 0.12820 1.00000
  F7 F 0.85051 0.45235 0.62498 1.00000
  F8 F 0.16331 0.17813 0.84186 1.00000
  F9 F 0.42741 0.28177 0.48022 1.00000
  F10 F 0.00860 0.17809 0.33548 1.00000
  F11 F 0.75039 0.08486 0.90500 1.00000
Get direct link