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Li2MgCo3O8

Alexandria ALEX

Alex-ID: agm005272015 · Space group: C2/m (#12)

Basic Information

Formula
Li2MgCo3O8
Alex-ID
agm005272015
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.68
ų
Cell a
5.6736
Å
Cell b
5.6736
Å
Cell c
5.7870
Å
α angle
63.15
°
β angle
63.15
°
γ angle
60.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgCo3O8
Li
2.00 · 14.3%
Mg
1.00 · 7.1%
Co
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-1.6489
eV/atom
Corrected total energy
-89.5437
eV
Raw total energy
-78.3033
eV

Electronic Structure

Indirect band gap
1.0254
eV
Direct band gap
1.0399
eV
DOS at Fermi level
-0.0155
Total magnetisation
-1.0672
μB

Additional Information

Prototype ID

AB2C3D8_3_spg2

Decomposition

Mg(CoO2)2 LiO8 LiCoO2 MgO

Computed at

2023-05-06 16:01:22.271621

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: agm005272015).

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 agm005272015
data_agm005272015
_cell_length_a     5.67358
_cell_length_b     5.67358
_cell_length_c     5.78701
_cell_angle_alpha  63.14510
_cell_angle_beta   63.14510
_cell_angle_gamma  60.94183
_cell_volume       138.67602
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  O1 O 0.26925 0.26925 0.20931 1.00000
  O2 O 0.75825 0.29467 0.19762 1.00000
  O3 O 0.76019 0.76019 0.20662 1.00000
  O4 O 0.29467 0.75825 0.19762 1.00000
  O5 O 0.70533 0.24175 0.80238 1.00000
  O6 O 0.23981 0.23981 0.79338 1.00000
  O7 O 0.24175 0.70533 0.80238 1.00000
  O8 O 0.73075 0.73075 0.79069 1.00000
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