Li4V3Co3(WO8)2

Alexandria ALEX

Alex-ID: agm005237356 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Li4V3Co3(WO8)2

Alex-ID

agm005237356

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

304.33

Å³

Cell a

5.9846

Cell b

5.9846

Cell c

9.7668

α angle

89.38

β angle

89.38

γ angle

60.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4V3Co3(WO8)2

4.00 · 14.3%

3.00 · 10.7%

2.00 · 7.1%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0243

eV/atom

Formation energy

-2.1531

eV/atom

Corrected total energy

-221.9061

Raw total energy

-191.2995

Electronic Structure

Indirect band gap

1.1404

Direct band gap

1.1505

DOS at Fermi level

-0.0067

Total magnetisation

14.0000

μB

Additional Information

Prototype ID

A2B3C3D4E16_0_spg8

Decomposition

CoWO4 Li2WO4 CoO V2CoO4 Li3VO4

Computed at

2023-05-11 12:18:37.170271

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: agm005237356).

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 agm005237356
data_agm005237356
_cell_length_a     5.98457
_cell_length_b     5.98457
_cell_length_c     9.76678
_cell_angle_alpha  89.37556
_cell_angle_beta   89.37556
_cell_angle_gamma  60.46811
_cell_volume       304.32899
_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 0.33165 0.33165 0.09471 1.00000
  Li2 Li 0.99991 0.99991 0.00922 1.00000
  Li3 Li 0.00336 0.00336 0.51438 1.00000
  Li4 Li 0.66306 0.66306 0.59295 1.00000
  V1 V 0.17512 0.17512 0.77676 1.00000
  V2 V 0.34412 0.83723 0.28223 1.00000
  V3 V 0.83723 0.34412 0.28223 1.00000
  Co1 Co 0.16892 0.65726 0.78977 1.00000
  Co2 Co 0.65726 0.16892 0.78977 1.00000
  Co3 Co 0.82981 0.82981 0.28815 1.00000
  W1 W 0.33953 0.33953 0.51128 1.00000
  W2 W 0.66620 0.66620 0.01038 1.00000
  O1 O 0.17896 0.66009 0.41573 1.00000
  O2 O 0.47589 0.47589 0.64964 1.00000
  O3 O 0.31572 0.31572 0.89141 1.00000
  O4 O 0.01010 0.01010 0.70503 1.00000
  O5 O 0.00200 0.00200 0.19834 1.00000
  O6 O 0.66009 0.17896 0.41573 1.00000
  O7 O 0.03812 0.46493 0.64775 1.00000
  O8 O 0.46493 0.03812 0.64775 1.00000
  O9 O 0.82893 0.82893 0.91552 1.00000
  O10 O 0.17913 0.17913 0.40716 1.00000
  O11 O 0.51387 0.95896 0.14821 1.00000
  O12 O 0.95896 0.51387 0.14821 1.00000
  O13 O 0.66012 0.66012 0.39176 1.00000
  O14 O 0.35031 0.83148 0.91004 1.00000
  O15 O 0.51991 0.51991 0.14799 1.00000
  O16 O 0.83148 0.35031 0.91004 1.00000

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