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Li4MnCo3O8

Alexandria ALEX

Alex-ID: agm005237693 · Space group: P-1 (#2)

Basic Information

Formula
Li4MnCo3O8
Alex-ID
agm005237693
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.20
ų
Cell a
5.0771
Å
Cell b
5.1745
Å
Cell c
5.8788
Å
α angle
107.60
°
β angle
88.38
°
γ angle
99.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4MnCo3O8
Li
4.00 · 25.0%
Mn
1.00 · 6.3%
Co
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-1.8138
eV/atom
Corrected total energy
-106.8824
eV
Raw total energy
-93.9613
eV

Electronic Structure

Indirect band gap
0.6244
eV
Direct band gap
0.6509
eV
DOS at Fermi level
-0.1167
Total magnetisation
7.9697
μB

Additional Information

Prototype ID

AB3C4D8_36_spg2

Decomposition

LiCoO2 LiMnO2

Computed at

2023-05-07 04:16:14.369788

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: agm005237693).

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 agm005237693
data_agm005237693
_cell_length_a     5.07706
_cell_length_b     5.17451
_cell_length_c     5.87884
_cell_angle_alpha  107.59930
_cell_angle_beta   88.38282
_cell_angle_gamma  99.41331
_cell_volume       145.19659
_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 0.25095 0.50221 0.62232 1.00000
  Li2 Li 0.74633 0.49621 0.87022 1.00000
  Li3 Li 0.25367 0.50379 0.12978 1.00000
  Li4 Li 0.74905 0.49779 0.37768 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.98722 0.00467 0.25774 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.01278 0.99533 0.74226 1.00000
  O1 O 0.37454 0.22760 0.82858 1.00000
  O2 O 0.85480 0.21984 0.04851 1.00000
  O3 O 0.37816 0.22833 0.29816 1.00000
  O4 O 0.88669 0.23806 0.55651 1.00000
  O5 O 0.11331 0.76194 0.44349 1.00000
  O6 O 0.62184 0.77167 0.70184 1.00000
  O7 O 0.14520 0.78016 0.95149 1.00000
  O8 O 0.62546 0.77240 0.17142 1.00000
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