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LiV(FeO2)4

Alexandria ALEX

Alex-ID: agm005245544 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiV(FeO2)4
Alex-ID
agm005245544
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.76
ų
Cell a
5.8915
Å
Cell b
5.8915
Å
Cell c
5.8452
Å
α angle
60.57
°
β angle
60.57
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV(FeO2)4
Li
1.00 · 7.1%
V
1.00 · 7.1%
Fe
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
-1.8121
eV/atom
Corrected total energy
-109.9185
eV
Raw total energy
-91.6861
eV

Electronic Structure

Indirect band gap
0.8123
eV
Direct band gap
0.8391
eV
DOS at Fermi level
-0.0357
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Li3VO4 Fe3O4 Fe2O3 V2FeO4

Computed at

2023-05-06 16:52:53.469471

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: agm005245544).

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 agm005245544
data_agm005245544
_cell_length_a     5.89150
_cell_length_b     5.89150
_cell_length_c     5.84521
_cell_angle_alpha  60.57140
_cell_angle_beta   60.57140
_cell_angle_gamma  60.06695
_cell_volume       144.76300
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.61662 0.61662 0.12718 1.00000
  Fe2 Fe 0.38338 0.38338 0.87282 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Fe4 Fe 0.50000 0.00000 0.50000 1.00000
  O1 O 0.24878 0.24878 0.73395 1.00000
  O2 O 0.25132 0.25132 0.27193 1.00000
  O3 O 0.25503 0.77746 0.74161 1.00000
  O4 O 0.77746 0.25503 0.74161 1.00000
  O5 O 0.75122 0.75122 0.26605 1.00000
  O6 O 0.74868 0.74868 0.72807 1.00000
  O7 O 0.74497 0.22254 0.25839 1.00000
  O8 O 0.22254 0.74497 0.25839 1.00000
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