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Li2MnV4CuO12

Alexandria ALEX

Alex-ID: agm005284299 · Space group: C2 (#5)

Basic Information

Formula
Li2MnV4CuO12
Alex-ID
agm005284299
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
263.70
ų
Cell a
7.0863
Å
Cell b
7.0863
Å
Cell c
5.7039
Å
α angle
73.66
°
β angle
73.66
°
γ angle
86.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnV4CuO12
Li
2.00 · 10.0%
Mn
1.00 · 5.0%
V
4.00 · 20.0%
Cu
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-2.2101
eV/atom
Corrected total energy
-157.3326
eV
Raw total energy
-140.4963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
5.7908
Total magnetisation
5.9999
μB

Additional Information

Prototype ID

ABC2D4E12_6_spg5

Decomposition

Mn2V2O7 LiVO3 LiV2O5 Cu CuO

Computed at

2023-05-08 03:38:36.648233

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: agm005284299).

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 agm005284299
data_agm005284299
_cell_length_a     7.08633
_cell_length_b     7.08633
_cell_length_c     5.70395
_cell_angle_alpha  73.65521
_cell_angle_beta   73.65521
_cell_angle_gamma  86.43797
_cell_volume       263.70039
_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 0.21189 0.78811 0.50000 1.00000
  Li2 Li 0.78983 0.21017 0.00000 1.00000
  Mn1 Mn 0.89942 0.10058 0.50000 1.00000
  V1 V 0.59789 0.78084 0.01706 1.00000
  V2 V 0.79496 0.60637 0.51131 1.00000
  V3 V 0.21916 0.40211 0.98294 1.00000
  V4 V 0.39363 0.20504 0.48869 1.00000
  Cu1 Cu 0.12427 0.87573 0.00000 1.00000
  O1 O 0.76822 0.97232 0.88849 1.00000
  O2 O 0.36867 0.86524 0.12900 1.00000
  O3 O 0.96767 0.80543 0.38336 1.00000
  O4 O 0.60428 0.66618 0.77285 1.00000
  O5 O 0.13476 0.63133 0.87100 1.00000
  O6 O 0.67417 0.61066 0.26722 1.00000
  O7 O 0.33382 0.39572 0.22715 1.00000
  O8 O 0.87875 0.37297 0.62034 1.00000
  O9 O 0.38934 0.32583 0.73278 1.00000
  O10 O 0.02768 0.23178 0.11151 1.00000
  O11 O 0.62703 0.12125 0.37966 1.00000
  O12 O 0.19457 0.03233 0.61664 1.00000
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