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Li4Mn3V3(CuO8)2

Alexandria ALEX

Alex-ID: agm005285019 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Li4Mn3V3(CuO8)2
Alex-ID
agm005285019
Elements
5
Sites
28
Space group
Cm (#8)
Crystal system
monoclinic
Volume
288.79
ų
Cell a
5.8838
Å
Cell b
5.8838
Å
Cell c
9.7482
Å
α angle
85.47
°
β angle
85.47
°
γ angle
59.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mn3V3(CuO8)2
Li
4.00 · 14.3%
Mn
3.00 · 10.7%
V
3.00 · 10.7%
Cu
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-1.9956
eV/atom
Corrected total energy
-206.0472
eV
Raw total energy
-184.7221
eV

Electronic Structure

Indirect band gap
0.1747
eV
Direct band gap
0.1871
eV
DOS at Fermi level
2.9207
Total magnetisation
13.9718
μB

Additional Information

Prototype ID

A2B3C3D4E16_0_spg8

Decomposition

Mn2O3 LiVO3 Li3VO4 CuO

Computed at

2023-05-11 12:32:02.878605

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: agm005285019).

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 agm005285019
data_agm005285019
_cell_length_a     5.88382
_cell_length_b     5.88382
_cell_length_c     9.74821
_cell_angle_alpha  85.47159
_cell_angle_beta   85.47159
_cell_angle_gamma  59.23642
_cell_volume       288.79018
_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 0.68009 0.68009 0.10674 1.00000
  Li2 Li 0.96814 0.96814 0.00778 1.00000
  Li3 Li 0.98291 0.98291 0.50318 1.00000
  Li4 Li 0.34318 0.34318 0.60541 1.00000
  Mn1 Mn 0.82700 0.82700 0.78497 1.00000
  Mn2 Mn 0.66487 0.17602 0.28441 1.00000
  Mn3 Mn 0.17602 0.66487 0.28441 1.00000
  V1 V 0.83326 0.33144 0.78586 1.00000
  V2 V 0.33144 0.83326 0.78586 1.00000
  V3 V 0.16905 0.16905 0.28927 1.00000
  Cu1 Cu 0.66922 0.66922 0.50933 1.00000
  Cu2 Cu 0.33607 0.33607 0.01369 1.00000
  O1 O 0.83911 0.31206 0.39083 1.00000
  O2 O 0.52652 0.52652 0.66457 1.00000
  O3 O 0.65945 0.65945 0.89317 1.00000
  O4 O 0.99937 0.99937 0.68511 1.00000
  O5 O 0.00828 0.00828 0.18606 1.00000
  O6 O 0.31206 0.83911 0.39083 1.00000
  O7 O 0.97321 0.52029 0.67264 1.00000
  O8 O 0.52029 0.97321 0.67264 1.00000
  O9 O 0.13563 0.13563 0.89270 1.00000
  O10 O 0.83530 0.83530 0.39297 1.00000
  O11 O 0.49647 0.05029 0.16747 1.00000
  O12 O 0.05029 0.49647 0.16747 1.00000
  O13 O 0.33080 0.33080 0.39278 1.00000
  O14 O 0.66293 0.15240 0.89264 1.00000
  O15 O 0.49908 0.49908 0.17835 1.00000
  O16 O 0.15240 0.66293 0.89264 1.00000
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