Li2Mn(CoO3)2

Alexandria ALEX

Alex-ID: agm005249929 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula

Li2Mn(CoO3)2

Alex-ID

agm005249929

Elements

Sites

Space group

Cmce (#64)

Crystal system

orthorhombic

Volume

223.86

Å³

Cell a

4.9771

Cell b

4.9771

Cell c

10.1202

α angle

90.00

β angle

90.00

γ angle

116.76

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2Mn(CoO3)2

4.00 · 18.2%

2.00 · 9.1%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.1018

eV/atom

Formation energy

-1.7043

eV/atom

Corrected total energy

-151.4819

Raw total energy

-132.1967

Electronic Structure

Indirect band gap

0.8450

Direct band gap

0.9034

DOS at Fermi level

-0.0996

Total magnetisation

13.9755

μB

Additional Information

Prototype ID

AB2C2D6_33_spg64

Decomposition

Li2MnCo3O8 Co3O4 Li2MnO3

Computed at

2023-05-08 23:07:42.147432

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: agm005249929).

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 agm005249929
data_agm005249929
_cell_length_a     4.97715
_cell_length_b     4.97715
_cell_length_c     10.12016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.75550
_cell_volume       223.85587
_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 0.62042 0.12042 0.75000 1.00000
  Li2 Li 0.87958 0.37958 0.25000 1.00000
  Li3 Li 0.12042 0.62042 0.75000 1.00000
  Li4 Li 0.37958 0.87958 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.66565 0.33435 0.00000 1.00000
  Co2 Co 0.16565 0.83435 0.50000 1.00000
  Co3 Co 0.83435 0.16565 0.50000 1.00000
  Co4 Co 0.33435 0.66565 0.00000 1.00000
  O1 O 0.17050 0.17050 0.59266 1.00000
  O2 O 0.32950 0.32950 0.09266 1.00000
  O3 O 0.67050 0.67050 0.90734 1.00000
  O4 O 0.30503 0.96399 0.89144 1.00000
  O5 O 0.82950 0.82950 0.40734 1.00000
  O6 O 0.53601 0.19497 0.39144 1.00000
  O7 O 0.80503 0.46399 0.60856 1.00000
  O8 O 0.03601 0.69497 0.10856 1.00000
  O9 O 0.69497 0.03601 0.10856 1.00000
  O10 O 0.96399 0.30503 0.89144 1.00000
  O11 O 0.19497 0.53601 0.39144 1.00000
  O12 O 0.46399 0.80503 0.60856 1.00000

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