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Li3MnCoO5

Alexandria ALEX

Alex-ID: agm005234458 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Li3MnCoO5
Alex-ID
agm005234458
Elements
4
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
174.53
ų
Cell a
2.8607
Å
Cell b
2.8607
Å
Cell c
24.6612
Å
α angle
86.76
°
β angle
86.76
°
γ angle
60.07
°

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
0.2594
eV/atom
Formation energy
-1.7490
eV/atom
Corrected total energy
-128.6314
eV
Raw total energy
-114.4988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
3.2689
Total magnetisation
2.5881
μB

Additional Information

Prototype ID

ABC3D5_67_spg12

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-08 03:59:23.504982

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: agm005234458).

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 agm005234458
data_agm005234458
_cell_length_a     2.86071
_cell_length_b     2.86071
_cell_length_c     24.66115
_cell_angle_alpha  86.75919
_cell_angle_beta   86.75919
_cell_angle_gamma  60.07313
_cell_volume       174.53474
_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 0.30151 0.30151 0.09135 1.00000
  Li2 Li 0.89572 0.89572 0.30819 1.00000
  Li3 Li 0.49522 0.49522 0.50725 1.00000
  Li4 Li 0.10155 0.10155 0.70198 1.00000
  Li5 Li 0.70775 0.70775 0.89322 1.00000
  Li6 Li 0.19600 0.19600 0.40376 1.00000
  Mn1 Mn 0.00461 0.00461 0.99418 1.00000
  Mn2 Mn 0.59674 0.59674 0.19285 1.00000
  Co1 Co 0.79790 0.79790 0.60832 1.00000
  Co2 Co 0.40433 0.40433 0.79961 1.00000
  O1 O 0.65269 0.65269 0.03981 1.00000
  O2 O 0.24349 0.24349 0.23478 1.00000
  O3 O 0.84479 0.84479 0.45863 1.00000
  O4 O 0.45085 0.45085 0.65052 1.00000
  O5 O 0.05725 0.05725 0.84173 1.00000
  O6 O 0.95041 0.95041 0.14807 1.00000
  O7 O 0.54805 0.54805 0.34915 1.00000
  O8 O 0.14439 0.14439 0.56811 1.00000
  O9 O 0.75109 0.75109 0.75854 1.00000
  O10 O 0.35566 0.35566 0.94994 1.00000
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