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V(FeO2)2

Alexandria ALEX

Alex-ID: agm005232926 · Space group: Imma (#74)

Basic Information

Formula
V(FeO2)2
Alex-ID
agm005232926
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
159.11
ų
Cell a
6.0819
Å
Cell b
6.0819
Å
Cell c
6.0819
Å
α angle
120.63
°
β angle
119.33
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(FeO2)2
V
2.00 · 14.3%
Fe
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-2.0251
eV/atom
Corrected total energy
-120.1045
eV
Raw total energy
-100.1901
eV

Electronic Structure

Indirect band gap
0.9427
eV
Direct band gap
0.9427
eV
DOS at Fermi level
-0.0063
Total magnetisation
21.9850
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Fe3O4 V2FeO4

Computed at

2023-05-06 19:21:02.350917

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: agm005232926).

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 agm005232926
data_agm005232926
_cell_length_a     6.08191
_cell_length_b     6.08191
_cell_length_c     6.08191
_cell_angle_alpha  120.62571
_cell_angle_beta   119.32812
_cell_angle_gamma  90.04366
_cell_volume       159.10582
_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 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.88098 0.13098 0.75000 1.00000
  Fe2 Fe 0.11902 0.86902 0.25000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  O1 O 0.24774 0.73412 0.98638 1.00000
  O2 O 0.24774 0.26136 0.51362 1.00000
  O3 O 0.24032 0.73661 0.50370 1.00000
  O4 O 0.73291 0.73661 0.99630 1.00000
  O5 O 0.26709 0.26339 0.00370 1.00000
  O6 O 0.75226 0.73864 0.48638 1.00000
  O7 O 0.75969 0.26339 0.49630 1.00000
  O8 O 0.75226 0.26588 0.01362 1.00000
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