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Li4MgCo3O8

Alexandria ALEX

Alex-ID: agm005245072 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li4MgCo3O8
Alex-ID
agm005245072
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.59
ų
Cell a
5.7828
Å
Cell b
5.7828
Å
Cell c
5.7828
Å
α angle
59.31
°
β angle
59.31
°
γ angle
59.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4MgCo3O8
Li
4.00 · 25.0%
Mg
1.00 · 6.3%
Co
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-1.9121
eV/atom
Corrected total energy
-100.8803
eV
Raw total energy
-89.6400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9381
Total magnetisation
1.0005
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Li2CoO3 LiCoO2 MgO

Computed at

2023-05-07 04:01:11.733704

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: agm005245072).

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 agm005245072
data_agm005245072
_cell_length_a     5.78285
_cell_length_b     5.78285
_cell_length_c     5.78285
_cell_angle_alpha  59.30660
_cell_angle_beta   59.30660
_cell_angle_gamma  59.30660
_cell_volume       134.58559
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  O1 O 0.26088 0.26088 0.26088 1.00000
  O2 O 0.75143 0.27543 0.75143 1.00000
  O3 O 0.27543 0.75143 0.75143 1.00000
  O4 O 0.75143 0.75143 0.27543 1.00000
  O5 O 0.24857 0.24857 0.72457 1.00000
  O6 O 0.72457 0.24857 0.24857 1.00000
  O7 O 0.24857 0.72457 0.24857 1.00000
  O8 O 0.73912 0.73912 0.73912 1.00000
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