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VP2(O3F)2

Alexandria ALEX

Alex-ID: agm031362835 · Space group: P-1 (#2)

Basic Information

Formula
VP2(O3F)2
Alex-ID
agm031362835
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
158.98
ų
Cell a
5.0595
Å
Cell b
5.1213
Å
Cell c
6.9261
Å
α angle
88.83
°
β angle
92.65
°
γ angle
117.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VP2(O3F)2
V
1.00 · 9.1%
P
2.00 · 18.2%
O
6.00 · 54.5%
F
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7341
eV/atom
Corrected total energy
-82.6038
eV
Raw total energy
-76.7081
eV

Electronic Structure

Indirect band gap
1.3830
eV
Direct band gap
1.5291
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.9999
μB

Additional Information

Prototype ID

AB2C2D6_133_spg1

Decomposition

VP2(O3F)2

Computed at

2025-01-15 20:50:08

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: agm031362835).

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 agm031362835
data_agm031362835
_cell_length_a     5.05951
_cell_length_b     5.12126
_cell_length_c     6.92611
_cell_angle_alpha  88.83360
_cell_angle_beta   92.65429
_cell_angle_gamma  117.52333
_cell_volume       158.98070
_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 0.00000 0.00000 1.00000
  P1 P 0.37009 0.65058 0.21191 1.00000
  P2 P 0.62991 0.34942 0.78809 1.00000
  O1 O 0.70911 0.81602 0.19904 1.00000
  O2 O 0.21003 0.78648 0.08759 1.00000
  O3 O 0.24446 0.32039 0.17917 1.00000
  O4 O 0.29089 0.18398 0.80096 1.00000
  O5 O 0.78997 0.21352 0.91241 1.00000
  O6 O 0.75554 0.67961 0.82083 1.00000
  F1 F 0.31245 0.68343 0.42732 1.00000
  F2 F 0.68755 0.31657 0.57268 1.00000
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