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Li3MnCoO5

Alexandria ALEX

Alex-ID: agm005258558 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li3MnCoO5
Alex-ID
agm005258558
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
177.87
ų
Cell a
5.0965
Å
Cell b
5.8593
Å
Cell c
6.6083
Å
α angle
103.92
°
β angle
97.81
°
γ angle
107.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MnCoO5
Li
6.00 · 30.0%
Mn
2.00 · 10.0%
Co
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-1.9600
eV/atom
Corrected total energy
-132.8516
eV
Raw total energy
-118.7190
eV

Electronic Structure

Indirect band gap
1.1254
eV
Direct band gap
1.1453
eV
DOS at Fermi level
-0.0053
Total magnetisation
13.9999
μB

Additional Information

Prototype ID

ABC3D5_19_spg1

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-08 02:39:36.192336

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: agm005258558).

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 agm005258558
data_agm005258558
_cell_length_a     5.09651
_cell_length_b     5.85933
_cell_length_c     6.60832
_cell_angle_alpha  103.92161
_cell_angle_beta   97.80789
_cell_angle_gamma  107.60535
_cell_volume       177.86817
_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 0.79967 0.60388 0.10345 1.00000
  Li2 Li 0.61191 0.20104 0.68994 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.20033 0.39612 0.89655 1.00000
  Li5 Li 0.38809 0.79896 0.31006 1.00000
  Li6 Li 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.59971 0.70142 0.69587 1.00000
  Mn2 Mn 0.40029 0.29858 0.30413 1.00000
  Co1 Co 0.19526 0.88794 0.89070 1.00000
  Co2 Co 0.80474 0.11206 0.10930 1.00000
  O1 O 0.89621 0.57656 0.80366 1.00000
  O2 O 0.67621 0.15468 0.38183 1.00000
  O3 O 0.10807 0.96905 0.20299 1.00000
  O4 O 0.32581 0.36452 0.58909 1.00000
  O5 O 0.51427 0.75978 0.97893 1.00000
  O6 O 0.67419 0.63548 0.41091 1.00000
  O7 O 0.48573 0.24022 0.02107 1.00000
  O8 O 0.89193 0.03095 0.79701 1.00000
  O9 O 0.10379 0.42344 0.19634 1.00000
  O10 O 0.32379 0.84532 0.61817 1.00000
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