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Li2MnV5O12

Alexandria ALEX

Alex-ID: agm005288833 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Li2MnV5O12
Alex-ID
agm005288833
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
247.12
ų
Cell a
6.9472
Å
Cell b
6.9472
Å
Cell c
5.7149
Å
α angle
72.52
°
β angle
72.52
°
γ angle
75.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnV5O12
Li
2.00 · 10.0%
Mn
1.00 · 5.0%
V
5.00 · 25.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-2.3782
eV/atom
Corrected total energy
-165.6535
eV
Raw total energy
-147.1352
eV

Electronic Structure

Indirect band gap
0.0133
eV
Direct band gap
0.0982
eV
DOS at Fermi level
5.3298
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C5D12_2_spg5

Decomposition

Mn2V2O7 V3O5 Li3VO4 VO2

Computed at

2023-05-08 03:20:53.444863

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: agm005288833).

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 agm005288833
data_agm005288833
_cell_length_a     6.94720
_cell_length_b     6.94720
_cell_length_c     5.71488
_cell_angle_alpha  72.51655
_cell_angle_beta   72.51655
_cell_angle_gamma  75.64120
_cell_volume       247.12477
_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 0.28591 0.71409 0.50000 1.00000
  Li2 Li 0.70602 0.29398 0.00000 1.00000
  Mn1 Mn 0.90735 0.09265 0.50000 1.00000
  V1 V 0.07464 0.92536 0.00000 1.00000
  V2 V 0.61217 0.83780 0.95611 1.00000
  V3 V 0.81666 0.62884 0.47865 1.00000
  V4 V 0.16220 0.38783 0.04389 1.00000
  V5 V 0.37116 0.18334 0.52135 1.00000
  O1 O 0.79914 0.00354 0.91546 1.00000
  O2 O 0.34672 0.89432 0.05325 1.00000
  O3 O 0.99256 0.80258 0.38936 1.00000
  O4 O 0.70593 0.59932 0.81536 1.00000
  O5 O 0.10568 0.65328 0.94675 1.00000
  O6 O 0.62756 0.68699 0.30699 1.00000
  O7 O 0.40068 0.29407 0.18464 1.00000
  O8 O 0.97264 0.39392 0.41944 1.00000
  O9 O 0.31301 0.37244 0.69301 1.00000
  O10 O 0.99646 0.20086 0.08454 1.00000
  O11 O 0.60608 0.02736 0.58056 1.00000
  O12 O 0.19742 0.00744 0.61064 1.00000
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