Li3Mn(CoO3)2

Alexandria ALEX

Alex-ID: agm005253063 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li3Mn(CoO3)2

Alex-ID

agm005253063

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

219.33

Å³

Cell a

3.0239

Cell b

5.9904

Cell c

12.4882

α angle

103.10

β angle

87.40

γ angle

95.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Mn(CoO3)2

6.00 · 25.0%

2.00 · 8.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0604

eV/atom

Formation energy

-1.8305

eV/atom

Corrected total energy

-161.7476

Raw total energy

-142.4625

Electronic Structure

Indirect band gap

0.4263

Direct band gap

0.5598

DOS at Fermi level

-0.0421

Total magnetisation

16.0000

μB

Additional Information

Prototype ID

AB2C3D6_109_spg2

Decomposition

LiCoO2 LiMnO2

Computed at

2024-10-17 17:56:15

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: agm005253063).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005253063
data_agm005253063
_cell_length_a     3.02386
_cell_length_b     5.99040
_cell_length_c     12.48816
_cell_angle_alpha  103.10126
_cell_angle_beta   87.40477
_cell_angle_gamma  95.25742
_cell_volume       219.32734
_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 0.99965 0.16665 0.33318 1.00000
  Li2 Li 0.49989 0.66667 0.83319 1.00000
  Li3 Li 0.99960 0.50354 0.00299 1.00000
  Li4 Li 0.49797 0.00374 0.50293 1.00000
  Li5 Li 0.50205 0.32950 0.16389 1.00000
  Li6 Li 0.00088 0.82966 0.66383 1.00000
  Mn1 Mn 0.50004 0.16673 0.83335 1.00000
  Mn2 Mn 0.99998 0.66674 0.33336 1.00000
  Co1 Co 0.00393 0.99735 0.00033 1.00000
  Co2 Co 0.99605 0.33595 0.66631 1.00000
  Co3 Co 0.50335 0.49749 0.50037 1.00000
  Co4 Co 0.49658 0.83581 0.16627 1.00000
  O1 O 0.97492 0.73448 0.49449 1.00000
  O2 O 0.47554 0.23431 0.99448 1.00000
  O3 O 0.02515 0.59887 0.17221 1.00000
  O4 O 0.52462 0.09900 0.67222 1.00000
  O5 O 0.97326 0.06633 0.15759 1.00000
  O6 O 0.47250 0.56654 0.65764 1.00000
  O7 O 0.52731 0.76682 0.00900 1.00000
  O8 O 0.02652 0.26702 0.50904 1.00000
  O9 O 0.47135 0.90857 0.32495 1.00000
  O10 O 0.97137 0.40854 0.82496 1.00000
  O11 O 0.52869 0.42486 0.34171 1.00000
  O12 O 0.02880 0.92483 0.84168 1.00000

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