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Li3Mn2CoO6

Alexandria ALEX

Alex-ID: agm005290019 · Space group: C2/m (#12)

Basic Information

Formula
Li3Mn2CoO6
Alex-ID
agm005290019
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.33
ų
Cell a
2.9900
Å
Cell b
2.9900
Å
Cell c
14.5500
Å
α angle
87.13
°
β angle
87.13
°
γ angle
57.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn2CoO6
Li
3.00 · 25.0%
Mn
2.00 · 16.7%
Co
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-1.9958
eV/atom
Corrected total energy
-84.9028
eV
Raw total energy
-75.4534
eV

Electronic Structure

Indirect band gap
1.1329
eV
Direct band gap
1.4792
eV
DOS at Fermi level
-0.0012
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

AB2C3D6_29_spg164

Decomposition

LiCoO2 LiMnO2

Computed at

2023-04-21 15:35:38.247696

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: agm005290019).

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 agm005290019
data_agm005290019
_cell_length_a     2.99004
_cell_length_b     2.99004
_cell_length_c     14.54998
_cell_angle_alpha  87.13064
_cell_angle_beta   87.13064
_cell_angle_gamma  57.33530
_cell_volume       109.33018
_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 0.34219 0.34219 0.84034 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.65781 0.65781 0.15966 1.00000
  Mn1 Mn 0.67359 0.67359 0.67021 1.00000
  Mn2 Mn 0.32641 0.32641 0.32979 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.68023 0.68023 0.93166 1.00000
  O2 O 0.31498 0.31498 0.59078 1.00000
  O3 O 0.96780 0.96780 0.25037 1.00000
  O4 O 0.03220 0.03220 0.74963 1.00000
  O5 O 0.68502 0.68502 0.40922 1.00000
  O6 O 0.31977 0.31977 0.06834 1.00000
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