Navigation

HEAS Data Platform · Materials Science Database

Li4Mn5CuO12

Alexandria ALEX

Alex-ID: agm005290707 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li4Mn5CuO12
Alex-ID
agm005290707
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.08
ų
Cell a
5.0493
Å
Cell b
5.0493
Å
Cell c
10.6480
Å
α angle
80.69
°
β angle
80.69
°
γ angle
116.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mn5CuO12
Li
4.00 · 18.2%
Mn
5.00 · 22.7%
Cu
1.00 · 4.5%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-1.9025
eV/atom
Corrected total energy
-159.0158
eV
Raw total energy
-142.1840
eV

Electronic Structure

Indirect band gap
0.2121
eV
Direct band gap
0.2662
eV
DOS at Fermi level
2.4833
Total magnetisation
15.9998
μB

Additional Information

Prototype ID

AB4C5D12_17_spg12

Decomposition

LiMn2O4 Li2MnO3 CuO

Computed at

2023-05-09 02:01:00.047550

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: agm005290707).

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 agm005290707
data_agm005290707
_cell_length_a     5.04930
_cell_length_b     5.04930
_cell_length_c     10.64804
_cell_angle_alpha  80.69047
_cell_angle_beta   80.69047
_cell_angle_gamma  116.54798
_cell_volume       231.07571
_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 0.67669 0.34337 0.74398 1.00000
  Li2 Li 0.65663 0.32331 0.25602 1.00000
  Li3 Li 0.34337 0.67669 0.74398 1.00000
  Li4 Li 0.32331 0.65663 0.25602 1.00000
  Mn1 Mn 0.83383 0.16617 0.50000 1.00000
  Mn2 Mn 0.33426 0.66574 0.00000 1.00000
  Mn3 Mn 0.66574 0.33426 0.00000 1.00000
  Mn4 Mn 0.16617 0.83383 0.50000 1.00000
  Mn5 Mn 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.93893 0.28958 0.09954 1.00000
  O2 O 0.71042 0.06107 0.90046 1.00000
  O3 O 0.86377 0.52675 0.38988 1.00000
  O4 O 0.52675 0.86377 0.38988 1.00000
  O5 O 0.47325 0.13623 0.61012 1.00000
  O6 O 0.75913 0.75913 0.59629 1.00000
  O7 O 0.13623 0.47325 0.61012 1.00000
  O8 O 0.28958 0.93893 0.09954 1.00000
  O9 O 0.55384 0.55384 0.11226 1.00000
  O10 O 0.06107 0.71042 0.90046 1.00000
  O11 O 0.44616 0.44616 0.88774 1.00000
  O12 O 0.24087 0.24087 0.40371 1.00000
Get direct link