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Li5Mn2CoO8

Alexandria ALEX

Alex-ID: agm005253085 · Space group: P1 (#1)

Basic Information

Formula
Li5Mn2CoO8
Alex-ID
agm005253085
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.53
ų
Cell a
4.9748
Å
Cell b
5.1256
Å
Cell c
5.8463
Å
α angle
107.94
°
β angle
89.20
°
γ angle
100.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mn2CoO8
Li
5.00 · 31.3%
Mn
2.00 · 12.5%
Co
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-2.0296
eV/atom
Corrected total energy
-107.1708
eV
Raw total energy
-96.3168
eV

Electronic Structure

Indirect band gap
0.9237
eV
Direct band gap
1.0443
eV
DOS at Fermi level
-0.0211
Total magnetisation
7.9989
μB

Additional Information

Prototype ID

AB2C5D8_29_spg1

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-07 04:25:50.849183

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: agm005253085).

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 agm005253085
data_agm005253085
_cell_length_a     4.97480
_cell_length_b     5.12555
_cell_length_c     5.84627
_cell_angle_alpha  107.94015
_cell_angle_beta   89.20367
_cell_angle_gamma  100.02309
_cell_volume       139.53363
_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 0.24314 0.50509 0.38764 1.00000
  Li2 Li 0.75746 0.49698 0.62125 1.00000
  Li3 Li 0.24822 0.49315 0.86328 1.00000
  Li4 Li 0.75897 0.50091 0.12839 1.00000
  Li5 Li 0.99923 0.00320 0.50176 1.00000
  Mn1 Mn 0.99818 0.99653 0.99961 1.00000
  Mn2 Mn 0.49936 0.00221 0.25793 1.00000
  Co1 Co 0.49278 0.00239 0.74346 1.00000
  O1 O 0.39131 0.24288 0.54563 1.00000
  O2 O 0.86278 0.21266 0.82300 1.00000
  O3 O 0.36680 0.21603 0.05535 1.00000
  O4 O 0.86251 0.22824 0.29291 1.00000
  O5 O 0.13939 0.77891 0.17732 1.00000
  O6 O 0.60053 0.78117 0.43716 1.00000
  O7 O 0.13700 0.77114 0.70663 1.00000
  O8 O 0.64233 0.76851 0.95870 1.00000
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