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Li3V8FeO16

Alexandria ALEX

Alex-ID: agm021017053 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Li3V8FeO16
Alex-ID
agm021017053
Elements
4
Sites
28
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
310.93
ų
Cell a
6.0291
Å
Cell b
6.0737
Å
Cell c
8.4910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V8FeO16
Li
3.00 · 10.7%
V
8.00 · 28.6%
Fe
1.00 · 3.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-2.4152
eV/atom
Corrected total energy
-234.1099
eV
Raw total energy
-206.6843
eV

Electronic Structure

Indirect band gap
0.3611
eV
Direct band gap
0.4052
eV
DOS at Fermi level
-0.2317
Total magnetisation
19.0027
μB

Additional Information

Prototype ID

AB3C8D16_3_spg115

Decomposition

Li3VO4 V2O3 V2FeO4 V3O5

Computed at

2025-01-15 02:47:37

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: agm021017053).

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 agm021017053
data_agm021017053
_cell_length_a     6.02907
_cell_length_b     6.07374
_cell_length_c     8.49098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.93139
_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 0.99625 1.00000
  Li2 Li 0.00000 0.50000 0.24223 1.00000
  Li3 Li 0.50000 0.00000 0.75568 1.00000
  V1 V 0.00000 0.24681 0.62392 1.00000
  V2 V 0.50000 0.74180 0.12829 1.00000
  V3 V 0.00000 0.75319 0.62392 1.00000
  V4 V 0.50000 0.25820 0.12829 1.00000
  V5 V 0.25212 0.50000 0.87662 1.00000
  V6 V 0.75814 0.00000 0.37318 1.00000
  V7 V 0.74788 0.50000 0.87662 1.00000
  V8 V 0.24186 0.00000 0.37318 1.00000
  Fe1 Fe 0.50000 0.50000 0.50045 1.00000
  O1 O 0.00000 0.72446 0.85565 1.00000
  O2 O 0.50000 0.22975 0.37803 1.00000
  O3 O 0.00000 0.27554 0.85565 1.00000
  O4 O 0.50000 0.77025 0.37803 1.00000
  O5 O 0.76471 0.50000 0.62186 1.00000
  O6 O 0.27224 0.00000 0.15401 1.00000
  O7 O 0.23529 0.50000 0.62186 1.00000
  O8 O 0.72776 0.00000 0.15401 1.00000
  O9 O 0.50000 0.27508 0.88969 1.00000
  O10 O 0.00000 0.78135 0.38108 1.00000
  O11 O 0.50000 0.72492 0.88969 1.00000
  O12 O 0.00000 0.21865 0.38108 1.00000
  O13 O 0.72414 0.50000 0.12137 1.00000
  O14 O 0.23307 0.00000 0.59967 1.00000
  O15 O 0.27586 0.50000 0.12137 1.00000
  O16 O 0.76693 0.00000 0.59967 1.00000
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