Li7Mn2(CoO4)3

Alexandria ALEX

Alex-ID: agm005229891 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Li7Mn2(CoO4)3

Alex-ID

agm005229891

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

204.11

Å³

Cell a

2.8612

Cell b

5.0490

Cell c

14.9397

α angle

96.42

β angle

95.24

γ angle

106.32

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

0.0997

eV/atom

Formation energy

-1.8683

eV/atom

Corrected total energy

-157.4441

Raw total energy

-140.0329

Electronic Structure

Indirect band gap

0.3786

Direct band gap

0.4104

DOS at Fermi level

0.4837

Total magnetisation

5.9993

μB

Additional Information

Prototype ID

A2B3C7D12_14_spg1

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-09 17:59:34.453254

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: agm005229891).

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 agm005229891
data_agm005229891
_cell_length_a     2.86122
_cell_length_b     5.04896
_cell_length_c     14.93967
_cell_angle_alpha  96.42456
_cell_angle_beta   95.24337
_cell_angle_gamma  106.31560
_cell_volume       204.11454
_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 0.33969 0.58277 0.08766 1.00000
  Li2 Li 0.00486 0.74807 0.25108 1.00000
  Li3 Li 0.66222 0.90497 0.41613 1.00000
  Li4 Li 0.32979 0.07052 0.58765 1.00000
  Li5 Li 0.99174 0.25545 0.73900 1.00000
  Li6 Li 0.66664 0.43153 0.91649 1.00000
  Li7 Li 0.66575 0.67237 0.66341 1.00000
  Mn1 Mn 0.00130 0.00471 0.00328 1.00000
  Mn2 Mn 0.33177 0.84564 0.82744 1.00000
  Co1 Co 0.67567 0.16724 0.17016 1.00000
  Co2 Co 0.33534 0.32875 0.33395 1.00000
  Co3 Co 0.99423 0.48651 0.50152 1.00000
  O1 O 0.66483 0.27230 0.04786 1.00000
  O2 O 0.32452 0.42445 0.21228 1.00000
  O3 O 0.98284 0.58529 0.37602 1.00000
  O4 O 0.63534 0.74104 0.53208 1.00000
  O5 O 0.33748 0.96649 0.71725 1.00000
  O6 O 0.98319 0.10770 0.87713 1.00000
  O7 O 0.02838 0.90610 0.12864 1.00000
  O8 O 0.68703 0.07054 0.29184 1.00000
  O9 O 0.34600 0.23326 0.45496 1.00000
  O10 O 0.98878 0.37021 0.60992 1.00000
  O11 O 0.68560 0.58528 0.79628 1.00000
  O12 O 0.33701 0.73883 0.95797 1.00000

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