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LiMn2V4O8

Alexandria ALEX

Alex-ID: agm005266264 · Space group: Imm2 (#44)

Basic Information

Formula
LiMn2V4O8
Alex-ID
agm005266264
Elements
4
Sites
15
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
178.63
ų
Cell a
6.3380
Å
Cell b
6.3380
Å
Cell c
6.3380
Å
α angle
121.33
°
β angle
119.65
°
γ angle
89.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn2V4O8
Li
1.00 · 6.7%
Mn
2.00 · 13.3%
V
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3124
eV/atom
Formation energy
-2.0263
eV/atom
Corrected total energy
-126.7879
eV
Raw total energy
-111.0798
eV

Electronic Structure

Indirect band gap
0.8821
eV
Direct band gap
0.9631
eV
DOS at Fermi level
-0.0682
Total magnetisation
19.0000
μB

Additional Information

Prototype ID

AB2C4D8_135_spg216

Decomposition

MnV2O4 LiVO2 Mn

Computed at

2023-05-06 22:33:53.830087

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: agm005266264).

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 agm005266264
data_agm005266264
_cell_length_a     6.33797
_cell_length_b     6.33797
_cell_length_c     6.33797
_cell_angle_alpha  121.32584
_cell_angle_beta   119.64992
_cell_angle_gamma  89.16324
_cell_volume       178.62918
_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 0.62619 0.62619 0.00000 1.00000
  Mn1 Mn 0.36838 0.86838 0.50000 1.00000
  Mn2 Mn 0.12459 0.12459 0.00000 1.00000
  V1 V 0.75623 0.03297 0.27674 1.00000
  V2 V 0.75608 0.49285 0.26323 1.00000
  V3 V 0.22963 0.49285 0.73677 1.00000
  V4 V 0.75623 0.47949 0.72326 1.00000
  O1 O 0.51075 0.73769 0.22694 1.00000
  O2 O 0.53462 0.27116 0.26346 1.00000
  O3 O 0.95872 0.73167 0.22705 1.00000
  O4 O 0.51075 0.28381 0.77306 1.00000
  O5 O 0.00770 0.27116 0.73654 1.00000
  O6 O 0.98970 0.26799 0.27828 1.00000
  O7 O 0.98970 0.71142 0.72172 1.00000
  O8 O 0.50461 0.73167 0.77295 1.00000
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