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Li2VFeO5

Alexandria ALEX

Alex-ID: agm005281852 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Li2VFeO5
Alex-ID
agm005281852
Elements
4
Sites
18
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
205.60
ų
Cell a
6.6356
Å
Cell b
6.6356
Å
Cell c
4.6695
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VFeO5
Li
4.00 · 22.2%
V
2.00 · 11.1%
Fe
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-2.2371
eV/atom
Corrected total energy
-132.6671
eV
Raw total energy
-116.8142
eV

Electronic Structure

Indirect band gap
1.9013
eV
Direct band gap
1.9013
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0256
μB

Additional Information

Prototype ID

ABC2D5_54_spg129

Decomposition

Li3VO4 V4Fe2O13 Fe2O3

Computed at

2023-05-07 14:08:41.428919

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: agm005281852).

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 agm005281852
data_agm005281852
_cell_length_a     6.63556
_cell_length_b     6.63556
_cell_length_c     4.66950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.60107
_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
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.25000 0.25000 0.50000 1.00000
  Li3 Li 0.75000 0.25000 0.50000 1.00000
  Li4 Li 0.75000 0.75000 0.50000 1.00000
  V1 V 0.50000 0.00000 0.12844 1.00000
  V2 V 0.00000 0.50000 0.87156 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.27305 0.50000 0.75466 1.00000
  O2 O 0.50000 0.00000 0.77107 1.00000
  O3 O 0.50000 0.27305 0.24534 1.00000
  O4 O 0.50000 0.72695 0.24534 1.00000
  O5 O 0.72695 0.50000 0.75466 1.00000
  O6 O 0.77305 0.00000 0.24534 1.00000
  O7 O 0.00000 0.77305 0.75466 1.00000
  O8 O 0.00000 0.22695 0.75466 1.00000
  O9 O 0.00000 0.50000 0.22893 1.00000
  O10 O 0.22695 0.00000 0.24534 1.00000
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