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Li2V2MoO7

Alexandria ALEX

Alex-ID: agm004589561 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
Li2V2MoO7
Alex-ID
agm004589561
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
182.77
ų
Cell a
5.2541
Å
Cell b
5.2541
Å
Cell c
8.2248
Å
α angle
71.37
°
β angle
71.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V2MoO7
Li
2.00 · 16.7%
V
2.00 · 16.7%
Mo
1.00 · 8.3%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2114
eV/atom
Formation energy
-2.2022
eV/atom
Corrected total energy
-94.0294
eV
Raw total energy
-82.2183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8742
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

VO2 Li3VO4 V3O5 MoO2

Computed at

2022-06-25 13:45:33.221644

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: agm004589561).

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 agm004589561
data_agm004589561
_cell_length_a     5.25414
_cell_length_b     5.25414
_cell_length_c     8.22479
_cell_angle_alpha  71.37282
_cell_angle_beta   71.37282
_cell_angle_gamma  60.00000
_cell_volume       182.77131
_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 0.77035 0.77035 0.68895 1.00000
  Li2 Li 0.22965 0.22965 0.31105 1.00000
  V1 V 0.92139 0.92139 0.23584 1.00000
  V2 V 0.07861 0.07861 0.76416 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  O1 O 0.22476 0.85770 0.31843 1.00000
  O2 O 0.59911 0.22476 0.31843 1.00000
  O3 O 0.85770 0.59911 0.31843 1.00000
  O4 O 0.40089 0.14230 0.68157 1.00000
  O5 O 0.77524 0.40089 0.68157 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.14230 0.77524 0.68157 1.00000
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