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Li3V3(FeO5)2

Alexandria ALEX

Alex-ID: agm005286324 · Space group: P-1 (#2)

Basic Information

Formula
Li3V3(FeO5)2
Alex-ID
agm005286324
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
193.65
ų
Cell a
5.1452
Å
Cell b
5.2133
Å
Cell c
7.9718
Å
α angle
73.32
°
β angle
72.61
°
γ angle
77.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V3(FeO5)2
Li
3.00 · 16.7%
V
3.00 · 16.7%
Fe
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-2.2375
eV/atom
Corrected total energy
-139.8796
eV
Raw total energy
-122.3447
eV

Electronic Structure

Indirect band gap
1.3578
eV
Direct band gap
1.4226
eV
DOS at Fermi level
-0.0004
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

A2B3C3D10_6_spg2

Decomposition

LiVFeO4 Li3VO4 V2FeO4

Computed at

2023-05-07 14:33:08.551250

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: agm005286324).

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 agm005286324
data_agm005286324
_cell_length_a     5.14517
_cell_length_b     5.21325
_cell_length_c     7.97179
_cell_angle_alpha  73.31615
_cell_angle_beta   72.60874
_cell_angle_gamma  77.86918
_cell_volume       193.64646
_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 0.17493 0.47182 0.60670 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.82507 0.52818 0.39330 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  V2 V 0.31314 0.98390 0.89082 1.00000
  V3 V 0.68686 0.01610 0.10918 1.00000
  Fe1 Fe 0.10441 0.00490 0.31210 1.00000
  Fe2 Fe 0.89559 0.99510 0.68790 1.00000
  O1 O 0.04812 0.78369 0.12940 1.00000
  O2 O 0.33147 0.21194 0.05162 1.00000
  O3 O 0.11030 0.22273 0.47603 1.00000
  O4 O 0.21077 0.73918 0.77878 1.00000
  O5 O 0.49470 0.81964 0.31446 1.00000
  O6 O 0.50530 0.18036 0.68554 1.00000
  O7 O 0.78923 0.26082 0.22122 1.00000
  O8 O 0.88970 0.77727 0.52397 1.00000
  O9 O 0.66853 0.78806 0.94838 1.00000
  O10 O 0.95188 0.21631 0.87060 1.00000
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