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LiVFeO4

Alexandria ALEX

Alex-ID: agm005255132 · Space group: P4_322 (#95)

Alexandria Database API

Basic Information

Formula
LiVFeO4
Alex-ID
agm005255132
Elements
4
Sites
28
Space group
P4_322 (#95)
Crystal system
tetragonal
Volume
296.10
ų
Cell a
5.9465
Å
Cell b
5.9465
Å
Cell c
8.3735
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVFeO4
Li
4.00 · 14.3%
V
4.00 · 14.3%
Fe
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-2.2282
eV/atom
Corrected total energy
-219.7013
eV
Raw total energy
-190.8047
eV

Electronic Structure

Indirect band gap
1.1919
eV
Direct band gap
1.2184
eV
DOS at Fermi level
-0.0045
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

ABCD4_11_spg95

Decomposition

LiVFeO4

Computed at

2023-05-11 15:47:05.100535

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: agm005255132).

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 agm005255132
data_agm005255132
_cell_length_a     5.94654
_cell_length_b     5.94654
_cell_length_c     8.37351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.09869
_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 0.50000 0.73312 0.00000 1.00000
  Li2 Li 0.50000 0.26688 0.50000 1.00000
  Li3 Li 0.73312 0.50000 0.25000 1.00000
  Li4 Li 0.26688 0.50000 0.75000 1.00000
  V1 V 0.73202 0.00000 0.25000 1.00000
  V2 V 0.00000 0.73202 0.00000 1.00000
  V3 V 0.00000 0.26798 0.50000 1.00000
  V4 V 0.26798 0.00000 0.75000 1.00000
  Fe1 Fe 0.75521 0.75521 0.62500 1.00000
  Fe2 Fe 0.75521 0.24479 0.87500 1.00000
  Fe3 Fe 0.24479 0.75521 0.37500 1.00000
  Fe4 Fe 0.24479 0.24479 0.12500 1.00000
  O1 O 0.51620 0.76895 0.25772 1.00000
  O2 O 0.51620 0.23105 0.24228 1.00000
  O3 O 0.76895 0.51620 0.99228 1.00000
  O4 O 0.76895 0.48380 0.50772 1.00000
  O5 O 0.76875 0.98657 0.01444 1.00000
  O6 O 0.76875 0.01343 0.48556 1.00000
  O7 O 0.98657 0.76875 0.23556 1.00000
  O8 O 0.98657 0.23125 0.26444 1.00000
  O9 O 0.01343 0.76875 0.76444 1.00000
  O10 O 0.01343 0.23125 0.73556 1.00000
  O11 O 0.23125 0.01343 0.51444 1.00000
  O12 O 0.23125 0.98657 0.98556 1.00000
  O13 O 0.23105 0.51620 0.00772 1.00000
  O14 O 0.23105 0.48380 0.49228 1.00000
  O15 O 0.48380 0.76895 0.74228 1.00000
  O16 O 0.48380 0.23105 0.75772 1.00000
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