Li4V3O8

Alexandria ALEX

Alex-ID: agm003239147 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Li4V3O8

Alex-ID

agm003239147

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

305.03

Å³

Cell a

5.8511

Cell b

10.1475

Cell c

6.1502

α angle

105.99

β angle

61.59

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4V3O8

8.00 · 26.7%

6.00 · 20.0%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0674

eV/atom

Formation energy

-2.4339

eV/atom

Corrected total energy

-222.3711

Raw total energy

-201.0425

Electronic Structure

Indirect band gap

1.6111

Direct band gap

1.6544

DOS at Fermi level

0.0000

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

A3B4C8_14_spg9

Decomposition

Li3VO4 V2O3 V3O5

Computed at

2021-12-15 03:51:46.468001

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: agm003239147).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003239147
data_agm003239147
_cell_length_a     5.85107
_cell_length_b     10.14754
_cell_length_c     6.15019
_cell_angle_alpha  105.98658
_cell_angle_beta   61.58972
_cell_angle_gamma  89.99997
_cell_volume       305.03050
_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 0.49333 0.49828 0.99742 1.00000
  Li2 Li 0.00916 0.99832 0.99741 1.00000
  Li3 Li 0.25416 0.25124 0.50138 1.00000
  Li4 Li 0.74455 0.75130 0.50152 1.00000
  Li5 Li 0.47260 0.18045 0.07583 1.00000
  Li6 Li 0.95160 0.68045 0.07590 1.00000
  Li7 Li 0.53009 0.82083 0.92763 1.00000
  Li8 Li 0.04221 0.32077 0.92768 1.00000
  V1 V 0.48874 0.49913 0.50724 1.00000
  V2 V 0.74536 0.24845 0.50122 1.00000
  V3 V 0.50394 0.99913 0.50730 1.00000
  V4 V 0.01075 0.00151 0.49365 1.00000
  V5 V 0.25339 0.74846 0.50127 1.00000
  V6 V 0.99552 0.50152 0.49375 1.00000
  O1 O 0.13531 0.61797 0.71020 1.00000
  O2 O 0.65449 0.11796 0.71014 1.00000
  O3 O 0.84457 0.38244 0.29548 1.00000
  O4 O 0.35995 0.88240 0.29546 1.00000
  O5 O 0.88716 0.37186 0.69582 1.00000
  O6 O 0.38279 0.87123 0.71230 1.00000
  O7 O 0.63008 0.60988 0.70545 1.00000
  O8 O 0.16446 0.10989 0.70542 1.00000
  O9 O 0.40483 0.37118 0.71227 1.00000
  O10 O 0.91696 0.87188 0.69584 1.00000
  O11 O 0.10153 0.62081 0.29270 1.00000
  O12 O 0.63133 0.13439 0.29043 1.00000
  O13 O 0.36103 0.39151 0.29301 1.00000
  O14 O 0.84594 0.89150 0.29303 1.00000
  O15 O 0.57829 0.63442 0.29054 1.00000
  O16 O 0.10586 0.12083 0.29270 1.00000

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