Li4Mn3V3(WO8)2

Alexandria ALEX

Alex-ID: agm005277360 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Li4Mn3V3(WO8)2

Alex-ID

agm005277360

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

316.93

Å³

Cell a

6.0956

Cell b

6.0956

Cell c

9.8362

α angle

88.96

β angle

88.96

γ angle

60.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Mn3V3(WO8)2

4.00 · 14.3%

3.00 · 10.7%

2.00 · 7.1%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0432

eV/atom

Formation energy

-2.2962

eV/atom

Corrected total energy

-232.0513

Raw total energy

-202.0241

Electronic Structure

Indirect band gap

0.8810

Direct band gap

0.9694

DOS at Fermi level

-0.0480

Total magnetisation

20.0000

μB

Additional Information

Prototype ID

A2B3C3D4E16_0_spg8

Decomposition

MnV2O4 Mn3WO6 Li3VO4 Li4WO5 MnWO4

Computed at

2023-05-11 12:11:49.772613

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: agm005277360).

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 agm005277360
data_agm005277360
_cell_length_a     6.09563
_cell_length_b     6.09563
_cell_length_c     9.83619
_cell_angle_alpha  88.95844
_cell_angle_beta   88.95844
_cell_angle_gamma  60.15178
_cell_volume       316.92883
_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 0.65978 0.65978 0.08996 1.00000
  Li2 Li 0.00999 0.00999 0.01263 1.00000
  Li3 Li 0.00623 0.00623 0.51343 1.00000
  Li4 Li 0.32753 0.32753 0.59530 1.00000
  Mn1 Mn 0.83091 0.83091 0.79103 1.00000
  Mn2 Mn 0.66080 0.16953 0.29214 1.00000
  Mn3 Mn 0.16953 0.66080 0.29214 1.00000
  V1 V 0.83636 0.34406 0.78283 1.00000
  V2 V 0.34406 0.83636 0.78283 1.00000
  V3 V 0.17434 0.17434 0.27498 1.00000
  W1 W 0.66542 0.66542 0.51235 1.00000
  W2 W 0.33863 0.33863 0.01046 1.00000
  O1 O 0.83023 0.35450 0.41047 1.00000
  O2 O 0.52043 0.52043 0.64828 1.00000
  O3 O 0.65419 0.65419 0.89080 1.00000
  O4 O 0.00686 0.00686 0.70042 1.00000
  O5 O 0.01406 0.01406 0.20239 1.00000
  O6 O 0.35450 0.83023 0.41047 1.00000
  O7 O 0.95462 0.51024 0.64763 1.00000
  O8 O 0.51024 0.95462 0.64763 1.00000
  O9 O 0.18134 0.18134 0.90433 1.00000
  O10 O 0.82832 0.82832 0.42301 1.00000
  O11 O 0.46135 0.04002 0.14535 1.00000
  O12 O 0.04002 0.46135 0.14535 1.00000
  O13 O 0.30940 0.30940 0.39054 1.00000
  O14 O 0.65724 0.18125 0.91582 1.00000
  O15 O 0.47354 0.47354 0.14379 1.00000
  O16 O 0.18125 0.65724 0.91582 1.00000

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