Li7Mn2(CoO4)3

Alexandria ALEX

Alex-ID: agm005263207 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li7Mn2(CoO4)3

Alex-ID

agm005263207

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

205.71

Å³

Cell a

5.0135

Cell b

4.9600

Cell c

9.7360

α angle

100.22

β angle

84.38

γ angle

120.30

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

0.0460

eV/atom

Formation energy

-1.9219

eV/atom

Corrected total energy

-158.7317

Raw total energy

-141.3206

Electronic Structure

Indirect band gap

0.1935

Direct band gap

0.3133

DOS at Fermi level

1.8200

Total magnetisation

7.9993

μB

Additional Information

Prototype ID

A2B3C7D12_7_spg12

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-09 21:44:50.306046

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: agm005263207).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005263207
data_agm005263207
_cell_length_a     5.01348
_cell_length_b     4.96000
_cell_length_c     9.73598
_cell_angle_alpha  100.21751
_cell_angle_beta   84.38188
_cell_angle_gamma  120.29976
_cell_volume       205.70636
_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 0.99849 0.25647 0.75247 1.00000
  Li2 Li 0.33268 0.42369 0.24906 1.00000
  Li3 Li 0.67528 0.57878 0.75135 1.00000
  Li4 Li 0.35516 0.91852 0.75194 1.00000
  Li5 Li 0.66484 0.08615 0.24867 1.00000
  Li6 Li 0.98817 0.74048 0.24835 1.00000
  Li7 Li 0.66696 0.33291 0.00026 1.00000
  Mn1 Mn 0.00181 0.99948 0.99994 1.00000
  Mn2 Mn 0.33023 0.16555 0.49990 1.00000
  Co1 Co 0.99634 0.49700 0.50003 1.00000
  Co2 Co 0.33508 0.66665 0.99984 1.00000
  Co3 Co 0.66622 0.83559 0.49998 1.00000
  O1 O 0.66787 0.93716 0.88858 1.00000
  O2 O 0.97198 0.12704 0.38366 1.00000
  O3 O 0.31260 0.29991 0.88758 1.00000
  O4 O 0.03387 0.65495 0.88796 1.00000
  O5 O 0.33328 0.79289 0.39180 1.00000
  O6 O 0.67260 0.46846 0.38890 1.00000
  O7 O 0.32841 0.53903 0.60800 1.00000
  O8 O 0.65930 0.72542 0.11061 1.00000
  O9 O 0.98824 0.86308 0.60917 1.00000
  O10 O 0.68938 0.20586 0.61798 1.00000
  O11 O 0.02500 0.37519 0.11146 1.00000
  O12 O 0.30619 0.00972 0.11253 1.00000

Get direct link