Navigation

HEAS Data Platform · Materials Science Database

Li2MnV2O6

Alexandria ALEX

Alex-ID: agm005265679 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2MnV2O6
Alex-ID
agm005265679
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
226.19
ų
Cell a
5.8737
Å
Cell b
6.5770
Å
Cell c
6.8812
Å
α angle
72.38
°
β angle
76.44
°
γ angle
64.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnV2O6
Li
4.00 · 18.2%
Mn
2.00 · 9.1%
V
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-2.2768
eV/atom
Corrected total energy
-172.0567
eV
Raw total energy
-153.5395
eV

Electronic Structure

Indirect band gap
0.9122
eV
Direct band gap
0.9497
eV
DOS at Fermi level
-0.1286
Total magnetisation
11.9570
μB

Additional Information

Prototype ID

AB2C2D6_179_spg2

Decomposition

LiMnVO4 Li3VO4 MnV2O4

Computed at

2023-05-08 23:59:01.852544

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: agm005265679).

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 agm005265679
data_agm005265679
_cell_length_a     5.87373
_cell_length_b     6.57697
_cell_length_c     6.88121
_cell_angle_alpha  72.38088
_cell_angle_beta   76.43920
_cell_angle_gamma  64.04767
_cell_volume       226.19111
_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 0.74263 0.49921 0.50162 1.00000
  Li2 Li 0.25737 0.50079 0.49838 1.00000
  Li3 Li 0.91728 0.84604 0.15953 1.00000
  Li4 Li 0.08272 0.15396 0.84047 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  V1 V 0.67156 0.34031 0.16230 1.00000
  V2 V 0.18559 0.31391 0.15648 1.00000
  V3 V 0.81441 0.68609 0.84352 1.00000
  V4 V 0.32844 0.65969 0.83770 1.00000
  O1 O 0.63926 0.24399 0.46995 1.00000
  O2 O 0.13660 0.23025 0.47876 1.00000
  O3 O 0.81059 0.55440 0.16259 1.00000
  O4 O 0.30557 0.56422 0.14648 1.00000
  O5 O 0.36074 0.75601 0.53005 1.00000
  O6 O 0.86340 0.76975 0.52124 1.00000
  O7 O 0.54898 0.10001 0.19352 1.00000
  O8 O 0.02290 0.10483 0.15928 1.00000
  O9 O 0.69443 0.43578 0.85352 1.00000
  O10 O 0.18941 0.44560 0.83741 1.00000
  O11 O 0.45102 0.89999 0.80648 1.00000
  O12 O 0.97710 0.89517 0.84072 1.00000
Get direct link