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Li3Mn2(CoO4)2

Alexandria ALEX

Alex-ID: agm005229535 · Space group: P1 (#1)

Basic Information

Formula
Li3Mn2(CoO4)2
Alex-ID
agm005229535
Elements
4
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
145.70
ų
Cell a
2.9608
Å
Cell b
4.9638
Å
Cell c
10.0267
Å
α angle
95.47
°
β angle
84.19
°
γ angle
87.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn2(CoO4)2
Li
3.00 · 20.0%
Mn
2.00 · 13.3%
Co
2.00 · 13.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-1.8253
eV/atom
Corrected total energy
-105.3732
eV
Raw total energy
-92.6452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1138
eV
DOS at Fermi level
2.5982
Total magnetisation
-4.9975
μB

Additional Information

Prototype ID

A2B2C3D8_35_spg1

Decomposition

LiMn2O4 Co3O4 Li2MnO3

Computed at

2023-05-07 01:01:42.561232

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: agm005229535).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005229535
data_agm005229535
_cell_length_a     2.96084
_cell_length_b     4.96384
_cell_length_c     10.02668
_cell_angle_alpha  95.47243
_cell_angle_beta   84.19331
_cell_angle_gamma  87.33264
_cell_volume       145.70399
_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 0.51546 0.76996 0.23293 1.00000
  Li2 Li 0.65514 0.96928 0.75874 1.00000
  Li3 Li 0.01534 0.26414 0.23142 1.00000
  Mn1 Mn 0.57543 0.37634 0.99293 1.00000
  Mn2 Mn 0.09682 0.38646 0.50269 1.00000
  Co1 Co 0.60054 0.88607 0.49233 1.00000
  Co2 Co 0.07145 0.87481 0.99931 1.00000
  O1 O 0.08126 0.58255 0.11529 1.00000
  O2 O 0.56351 0.22975 0.59726 1.00000
  O3 O 0.63722 0.52700 0.39295 1.00000
  O4 O 0.57679 0.68921 0.89705 1.00000
  O5 O 0.58511 0.08591 0.11512 1.00000
  O6 O 0.06833 0.75098 0.59368 1.00000
  O7 O 0.12676 0.03013 0.39143 1.00000
  O8 O 0.08221 0.16025 0.88737 1.00000
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