Li7Mn2(CoO4)3

Alexandria ALEX

Alex-ID: agm005229206 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Li7Mn2(CoO4)3

Alex-ID

agm005229206

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

213.72

Å³

Cell a

6.5705

Cell b

6.5705

Cell c

5.0573

α angle

82.51

β angle

82.51

γ angle

83.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li7Mn2(CoO4)3

7.00 · 29.2%

2.00 · 8.3%

3.00 · 12.5%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0568

eV/atom

Formation energy

-1.9111

eV/atom

Corrected total energy

-158.4728

Raw total energy

-141.0617

Electronic Structure

Indirect band gap

1.0188

Direct band gap

1.0433

DOS at Fermi level

-0.0231

Total magnetisation

5.9987

μB

Additional Information

Prototype ID

A2B3C7D12_20_spg12

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-09 16:40:40.311133

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: agm005229206).

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 agm005229206
data_agm005229206
_cell_length_a     6.57054
_cell_length_b     6.57054
_cell_length_c     5.05725
_cell_angle_alpha  82.51032
_cell_angle_beta   82.51032
_cell_angle_gamma  83.85199
_cell_volume       213.71819
_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 0.41579 0.08412 0.25182 1.00000
  Li2 Li 0.75695 0.75695 0.26243 1.00000
  Li3 Li 0.08412 0.41579 0.25182 1.00000
  Li4 Li 0.91588 0.58421 0.74818 1.00000
  Li5 Li 0.24305 0.24305 0.73757 1.00000
  Li6 Li 0.58421 0.91588 0.74818 1.00000
  Li7 Li 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.16399 0.83601 0.00000 1.00000
  Mn2 Mn 0.83601 0.16399 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.67575 0.32425 0.50000 1.00000
  Co3 Co 0.32425 0.67575 0.50000 1.00000
  O1 O 0.05955 0.71416 0.35587 1.00000
  O2 O 0.38929 0.38929 0.36638 1.00000
  O3 O 0.71416 0.05955 0.35587 1.00000
  O4 O 0.56201 0.20974 0.87984 1.00000
  O5 O 0.88727 0.88727 0.89466 1.00000
  O6 O 0.20974 0.56201 0.87984 1.00000
  O7 O 0.79026 0.43799 0.12016 1.00000
  O8 O 0.11273 0.11273 0.10534 1.00000
  O9 O 0.43799 0.79026 0.12016 1.00000
  O10 O 0.28584 0.94045 0.64413 1.00000
  O11 O 0.61071 0.61071 0.63362 1.00000
  O12 O 0.94045 0.28584 0.64413 1.00000

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