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Li2Mn3CuO8

Alexandria ALEX

Alex-ID: agm005234479 · Space group: R3m (#160)

Basic Information

Formula
Li2Mn3CuO8
Alex-ID
agm005234479
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
143.18
ų
Cell a
5.9110
Å
Cell b
5.9110
Å
Cell c
5.9110
Å
α angle
59.14
°
β angle
59.14
°
γ angle
59.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn3CuO8
Li
2.00 · 14.3%
Mn
3.00 · 21.4%
Cu
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-1.8079
eV/atom
Corrected total energy
-100.4721
eV
Raw total energy
-89.8112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7756
Total magnetisation
10.0444
μB

Additional Information

Prototype ID

AB2C3D8_5_spg160

Decomposition

Li4Mn5O12 MnO2 CuO

Computed at

2023-05-06 15:52:41.487372

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: agm005234479).

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 agm005234479
data_agm005234479
_cell_length_a     5.91103
_cell_length_b     5.91103
_cell_length_c     5.91103
_cell_angle_alpha  59.13948
_cell_angle_beta   59.13948
_cell_angle_gamma  59.13948
_cell_volume       143.17671
_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 0.11807 0.11807 0.11807 1.00000
  Li2 Li 0.49688 0.49688 0.49688 1.00000
  Mn1 Mn 0.00547 0.49952 0.49952 1.00000
  Mn2 Mn 0.49952 0.49952 0.00547 1.00000
  Mn3 Mn 0.49952 0.00547 0.49952 1.00000
  Cu1 Cu 0.88741 0.88741 0.88741 1.00000
  O1 O 0.26296 0.26296 0.26296 1.00000
  O2 O 0.25059 0.71009 0.25059 1.00000
  O3 O 0.25059 0.25059 0.71009 1.00000
  O4 O 0.71009 0.25059 0.25059 1.00000
  O5 O 0.28980 0.74505 0.74505 1.00000
  O6 O 0.74505 0.74505 0.28980 1.00000
  O7 O 0.74505 0.28980 0.74505 1.00000
  O8 O 0.73899 0.73899 0.73899 1.00000
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